smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)CSc1nnc(-c2ncc(C(F)(F)F)cc2Cl)n1-c1ccc(Cl)cc1 1035782 HSCFSDKBMMTMPT-UHFFFAOYSA-N 477.295 5.310 0 30 JKAC CCCCCC1CCC([C@H]2CC[C@H](C(=O)Oc3ccc([C@H]4CC[C@H](CCC)CC4)cc3)CC2)CC1 299803425 PMZQYNHDIQUXFG-OZLZHLKZSA-N 480.777 9.859 0 30 JKAC COC1(OC)C[C@@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 72131193 DGWBEODODXRBHL-OONPPCKJSA-N 480.686 5.620 0 30 JKAC in-vitro Cc1cc(C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)cccc2Cl)cc(C(=O)O)c1O 142337564 WDUPGVXSKIAUCL-UHFFFAOYSA-N 461.297 5.598 0 30 JKAC CCS[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 4012548 AZQPSLVUJGSMNT-RQKPWJHBSA-N 494.653 5.213 0 30 JKAC FC(F)(F)c1ccc(Oc2ccc(-c3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2)nc1 12370107 WMODGYKFLLSQQC-UHFFFAOYSA-N 456.533 7.484 0 30 JKAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@@]4(C(=O)O)CC[C@@]23C)C1(C)C 257511791 PHFUCJXOLZAQNH-NCGGSMJSSA-N 498.748 7.660 0 30 JKAC endogenous,in-man N#Cc1c(-c2ccccc2)cn(Cc2ccc(Cl)cc2Cl)c1N=Cc1ccc(Cl)cc1 263628140 FGDKIYOKSWWRBV-UHFFFAOYSA-N 464.783 7.786 0 30 JKAC O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2C2CCCCC2)nc1)c1cccc2nonc12 1029814 DUYXJVMWLVKDFN-UHFFFAOYSA-N 484.965 5.912 0 30 JKAC O=C(O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)c(Br)c2)ccc1O 1548661 ZVECSLHUCRIBDY-WMWQKROPSA-N 481.298 5.598 0 30 JKAC CCCc1c(C(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cnn1-c1ccccc1 8636574 KJRRICADUHNBLL-UHFFFAOYSA-N 450.995 6.471 0 30 JKAC O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1 20443574 FYKFTFQGXOGGRZ-UHFFFAOYSA-N 469.294 5.915 0 30 JKAC Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N(C)Cc1ccccc1 1616180163 ONPYGTDMDOGHJJ-UHFFFAOYSA-N 450.926 5.410 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(C)cc(C)c1 1027476 AGBBBOUQRAWPKE-UHFFFAOYSA-N 464.465 6.607 0 30 JKAC CC(C)(C)C(=O)CSc1nnc(-c2ncc(C(F)(F)F)cc2Cl)n1-c1ccc(Cl)cc1 3126391 JVNZHRFDEAJBLI-UHFFFAOYSA-N 489.350 6.362 0 30 JKAC COc1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1OCc1ccccc1 8648714 KIGVMFQGGUAHEM-NJHZRGNWSA-N 477.629 7.804 0 30 JKAC COc1cccc(Cl)c1NC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1 18180574 WREUABSBJJRPTA-UHFFFAOYSA-N 464.875 5.270 0 30 JKAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1 1033963 SJHSSNWYIFJPJH-UHFFFAOYSA-N 475.814 6.013 0 30 JKAC O=C(CSc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)Nc1ccc(F)c(F)c1F 2154496 UTCKYMKBBWWEDM-UHFFFAOYSA-N 493.319 5.245 0 30 JKAC Cc1ccc(S(=O)(=O)Nc2c(Br)cc3ccccc3c2Br)cc1 31351544 UVAKNVUPXFGEIM-UHFFFAOYSA-N 455.171 5.474 0 30 JKAC CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O 38662064 IAWGZKRQDHPFCZ-GZBFPUCASA-N 498.748 7.804 0 30 JKAC COc1ccc(-n2c(CSc3nc(-c4cccs4)cn3-c3ccc(C)cc3)n[nH]c2=S)cc1 1036504 KKNIJFIWSMUCNB-UHFFFAOYSA-N 491.667 6.453 0 30 JKAC Clc1c(Br)cc2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c32)c1Cl 100080541 VVHYMQIFILXZJE-UHFFFAOYSA-N 453.761 8.269 0 30 JKAC O=C(ON=C(c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 254740199 NNNJJLNQQUWACO-SFTDATJTSA-N 499.748 6.376 0 30 JKAC CC(=O)C[C@@](CCCCCCCCCCO)(c1ccccc1)c1c(O)c2ccccc2oc1=O 604934808 HKDGYLWDDBQICX-LJAQVGFWSA-N 464.602 6.267 0 30 JKAC CC(C)(C)C1O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1 3126359 RUSSXYMAIZSPJO-FQLXRVMXSA-N 494.631 6.015 0 30 JKAC Cc1cccc(C)c1N1C(=O)[C@@H]2[C@@H](CC=C[C@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 8616528 ALVAUFGGYVBFMP-OTWHNJEPSA-N 467.409 6.190 0 30 JKAC Cc1c(Cl)cccc1NC(=S)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1 1023589 PCUDURVTMZYQGZ-UHFFFAOYSA-N 451.448 5.821 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)cc1 1027397 AYHGNSAOHDLMFX-UHFFFAOYSA-N 455.841 6.252 0 30 JKAC C/C=C/C(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)/C=C/C)cc2)cc1 141582692 QFPJYTRPZADOBT-KQQUZDAGSA-N 452.547 5.009 0 30 JKAC O=C(CC=NOCc1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 254346597 AQIOITHLDYQUKG-UHFFFAOYSA-N 462.760 7.001 0 30 JKAC C[C@@H](c1ccccc1)c1ccc(N(c2ccc([C@H](C)c3ccccc3)cc2)[C@H](C)c2ccccc2)cc1 256437268 CJUSADBOQLQVKK-SSBOKUKZSA-N 481.683 9.890 0 30 JKAC CCOC(=O)c1cc(Sc2ccccc2NC(=O)c2ccc(Cl)cc2)cc(C(=O)OCC)n1 3138421 COBUKCMRBWMROI-UHFFFAOYSA-N 484.961 5.492 0 30 JKAC Cc1ccc(-c2nc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)sc2C)cc1Cl 8636578 OQSQQWGIQDRPBB-UHFFFAOYSA-N 463.990 7.303 0 30 JKAC Cc1c(S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)sc2ccc(Cl)cc12 20432031 YLIAPEOBNAFXOX-UHFFFAOYSA-N 495.069 5.939 0 30 JKAC CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)/C1=C\F 263584293 OZDLODLQVSGINV-GCLHLASGSA-N 496.189 6.627 0 30 JKAC CCOC(=O)C1=NN(c2ccccc2)[C@]2(S1)S/C(=C/c1ccccc1)C(=O)N2c1ccccc1 8636762 NOJAWQTWKJGNTG-RFGLMPIOSA-N 487.606 5.549 0 30 JKAC O=C(CSc1ccc(C(F)(F)F)cn1)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F 1043537 DCIBWQPGNGESJQ-GOSISDBHSA-N 459.415 5.362 0 30 JKAC CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O 38662065 IAWGZKRQDHPFCZ-MKYDEZGASA-N 498.748 7.804 0 30 JKAC CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)C1 888084879 ITNRAHDYWXYQEX-LBPRGKRZSA-N 451.942 5.292 0 30 JKAC O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccccc1Oc1ccc(Cl)cc1Cl 3170837 CYMFZEUHXUDNQX-UHFFFAOYSA-N 463.169 6.893 0 30 JKAC CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(Nc3ccc(C(C)(C)CC(C)(C)C)cc3)cc2)cc1 33609492 KNPKMWIAPZOEKT-UHFFFAOYSA-N 484.772 10.601 0 30 JKAC CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)[C@H](O)[C@@]45C[C@@]35CC[C@]12C 44138204 DATCMCBQCCLKRF-QMIHFCROSA-N 458.727 6.111 0 30 JKAC O=C1c2ccc(O)cc2O[C@H](c2ccc3c(c2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)[C@@H]1O 90714481 IQGRDPANFXVLLT-CXDXLJMYSA-N 466.489 5.323 0 30 JKAC COc1cc2c(cc1OC)[C@H](c1cccc(C)c1)N(C(=O)c1sc3ccccc3c1Cl)CC2 2160905 AMKMFNORJJSNBR-VWLOTQADSA-N 478.013 6.668 0 30 JKAC COc1ccc(Br)c(-c2nnc(-c3ccccc3NC(=O)c3ccc(Cl)cc3)o2)c1 2163072 XESYBGGWAFWSSQ-UHFFFAOYSA-N 484.737 6.080 0 30 JKAC Cc1cccc(C)c1NC(=S)NCC1CCC(CNC(=S)Nc2c(C)cccc2C)CC1 8649432 YROLEHVQXFQRFY-UHFFFAOYSA-N 468.736 6.000 0 30 JKAC FC(F)(F)c1ccc(-c2noc(-c3cc(-c4ccccc4Cl)oc3C(F)(F)F)n2)cc1 12369488 XEYXTOJNJVRMMB-UHFFFAOYSA-N 458.745 7.355 0 30 JKAC O=C(O)c1cc(Br)c2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CCO2 1535539189 QTYOJFMWCPCVLR-UHFFFAOYSA-N 494.341 5.291 0 30 JKAC COC(=O)Cc1c(C)nc2cccc(OC(C)(C)C)c2c1-c1ccc2c3c(ccnc13)CCO2 2265364178 PUKBQPAXVHFENI-UHFFFAOYSA-N 456.542 5.586 0 30 JKAC O=C(Sc1cccc(C(F)(F)F)c1)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1 12369907 ODQLURQMGVUNEM-UHFFFAOYSA-N 457.395 5.867 0 30 JKAC C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)CCC1 90395293 XOZIUKBZLSUILX-XWIMUJDOSA-N 491.694 5.266 0 30 JKAC CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 1909245 RIXNFYQZWDGQAE-GWJVHBBMSA-N 498.748 7.804 0 30 JKAC Cc1ccc(C2=C[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)N3C(=O)CSC3=N2)cc1 8636799 JOLDFFXOAQCTEU-VWLOTQADSA-N 462.578 5.875 0 30 JKAC O=C1C(=NOCc2ccc(Cl)c(Cl)c2)c2ccccc2N1Cc1ccc(Cl)cc1Cl 254486281 QYBBZQWITJAMKG-UHFFFAOYSA-N 480.178 6.768 0 30 JKAC CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@H](C)OCC)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[C@H](C)OCC 33953444 WLQQERQCJCWANE-FQHUSEELSA-N 498.701 5.857 0 30 JKAC Fc1cccc(Cl)c1CSc1nnc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)o1 1023580 KWMPEYZEEFLMOT-UHFFFAOYSA-N 463.243 6.141 0 30 JKAC O=C(c1ccc(OC(F)(F)F)cc1)c1cc2cc(Br)cc(Br)c2o1 12368227 TXJBESDNQAQWKK-UHFFFAOYSA-N 464.031 6.087 0 30 JKAC CCCCCCCCCOC(=O)C[C@@H](C(=O)OCCCCCCCCC)S(=O)(=O)O 100312685 IJBUWXMVBNUVME-FQEVSTJZSA-N 450.638 5.221 0 30 JKAC O=C(CSCc1c(-c2ccccc2)nnn1-c1ccc(F)cc1F)Nc1ccc(Cl)cc1 1048970 HVFPEVPECGBXJO-UHFFFAOYSA-N 470.932 5.738 0 30 JKAC FC(F)(F)c1ccc(Oc2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2)nc1 12369434 NHLVCNOZPGGABU-UHFFFAOYSA-N 467.299 7.990 0 30 JKAC O=[N+]([O-])c1ccc(CON=C(c2ccc(Br)cc2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254395236 GMRXPKUBGDDUFO-FCHUYYIVSA-N 485.765 6.735 0 30 JKAC CC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSCc1c(F)cccc1Cl 2151135 YWSXFYBUMYMIOF-UHFFFAOYSA-N 468.402 6.936 0 30 JKAC COc1cc(CC[C@@H](C)NC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1 8637095 ALSLDUPCIVBBOG-MRXNPFEDSA-N 472.368 5.972 0 30 JKAC O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)s1)Nc1cccc(C(F)(F)F)c1 12369937 AIHQWGJSSODGFL-UHFFFAOYSA-N 464.416 5.369 0 30 JKAC CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@@]2(C)C1 253497728 JBSMPNQROXVVMT-NQEKSWBISA-N 488.753 7.581 0 30 JKAC CC(C)(C)C1=C[C@](Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(C(C)(C)C)C(=O)[C@]2(C(C)(C)C)C[C@@H]12 263589905 TVCORKNXWOISJU-YNPGAPOASA-N 494.804 9.170 0 30 JKAC Cc1ccc(S(=O)(=O)NC(=O)NCc2c(Cl)cccc2Sc2ccc(Cl)cc2)cc1 12340482 MPQNJQDDDUWQHJ-UHFFFAOYSA-N 481.426 5.641 0 30 JKAC Cc1ccc(-c2cccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2)cc1C 44322863 HLLWLTYACGWQBF-PMERELPUSA-N 491.587 6.505 0 30 JKAC CC(C)(C[Sn](Cl)(Cl)CC(C)(C)c1ccccc1)c1ccccc1 195774026 DAUATJOQJOPFPF-UHFFFAOYSA-L 456.045 6.862 0 30 JKAC CC(=NNc1ncc(C(F)(F)F)cc1Cl)C(C)=NNc1ncc(C(F)(F)F)cc1Cl 254375666 DBEAQDSLCBILTJ-UHFFFAOYSA-N 473.208 6.097 0 30 JKAC CCCCc1c(OC(=O)c2ccccc2OC(C)=O)n(-c2ccccc2)n(-c2ccccc2)c1=O 38614141 BLQFPOWOBDISTQ-UHFFFAOYSA-N 470.525 5.115 0 30 JKAC CC(C)(C)C1=C[C@](Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(C(C)(C)C)C(=O)[C@@]2(C(C)(C)C)C[C@H]12 100072644 TVCORKNXWOISJU-SWROZOJRSA-N 494.804 9.170 0 30 JKAC O=C(Nc1nnc(Sc2nc3cc(Cl)ccc3s2)s1)c1ccc(Cl)c(Cl)c1 2146508 UNCVJWSCVIIHAK-UHFFFAOYSA-N 473.819 6.512 0 30 JKAC aggregator COc1ccc2c(c1)nc(SCc1ncc(C)c(OC)c1C)n2Cc1ncc(C)c(OC)c1C 77302290 JXYBCOHKOMSIIU-UHFFFAOYSA-N 478.618 5.426 0 30 JKAC in-vitro CSc1nc(Sc2nnc(-c3ccccc3)[nH]2)cc(Sc2nnc(-c3ccccc3)[nH]2)n1 12369992 WCOBSHCQJLUXMB-UHFFFAOYSA-N 476.616 5.071 0 30 JKAC CC(C)CCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCC(C)C 31475614 JHKVPACJVPHLPT-UHFFFAOYSA-N 460.724 8.385 0 30 JKAC CCCCCCCC/C=C\CCCCCCCC(=O)CCNC(=O)c1ccccc1C(=O)O 111903275 KAPHYEVFEXXXQV-KTKRTIGZSA-N 457.655 7.111 0 30 JKAC CCOC(=O)c1sc2nc(SCc3ccccc3)nc(-c3ccc(OC)cc3)c2c1N 1020720 UJWFGJMEFBRXMR-UHFFFAOYSA-N 451.573 5.418 0 30 JKAC CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1 1044859 JSVTWHAZHCTUOO-UHFFFAOYSA-N 493.412 6.571 0 30 JKAC Clc1ncc(COc2ccc3ccccc3c2C=Nc2ccc(Br)cc2)s1 254384238 HPLTZCISPCEZGI-UHFFFAOYSA-N 457.780 7.042 0 30 JKAC Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(Nc2ccccc2Br)n1 12369914 PNXFXFKSIKEKET-UHFFFAOYSA-N 481.202 7.586 0 30 JKAC O=C(c1csc(-c2ccc3c(c2)CCO3)n1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 19835187 IAUSGBANKXVJOQ-UHFFFAOYSA-N 479.605 5.273 0 30 JKAC C[C@@H](COC(=O)C(C)(C)Oc1ccc(Cl)cc1)OC(=O)C(C)(C)Oc1ccc(Cl)cc1 31555510 XBGRDKKBYZSYFW-HNNXBMFYSA-N 469.361 5.483 0 30 JKAC C[C@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1CO 257551193 UBLKZBSRTSLNTC-BVLARLJMSA-N 472.710 6.062 0 30 JKAC biogenic CCc1cnc(NS(=O)(=O)c2cc(Cl)sc2Cl)nc1-c1c(F)cccc1F 1023973 JRYPCSPXJJCGDW-UHFFFAOYSA-N 450.319 5.153 0 30 JKAC CCCC[C@H](CC)C(=O)Oc1c(Br)cc(Br)cc1Br 33608308 HQVZMRPSXXNTNQ-VIFPVBQESA-N 457.000 6.096 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N=[S@](C)(=O)c1ccc(Cl)cc1 100218517 ZDAJKYDZIXKZRC-MUUNZHRXSA-N 458.754 6.299 0 30 JKAC Cc1onc(-c2ccccc2)c1-c1csc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1 12369463 YZVRHPIRVCKIGU-UHFFFAOYSA-N 455.288 7.766 0 30 JKAC C[C@H](CC[C@H](O)[C@@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 31302378 KASALCUNLBTNAA-ZUBRTFANSA-N 472.710 5.601 0 30 JKAC Cc1ccc(Oc2ncccc2NC(=O)CSc2ccc(C(F)(F)F)cn2)c2c1CCC2 1038814 XZMQHIBGUIWFHB-UHFFFAOYSA-N 459.493 5.816 0 30 JKAC COc1cc(C2SCCS2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 2162903 QQRUHTNSJZVPNA-UHFFFAOYSA-N 461.424 5.012 0 30 JKAC C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)O 1774020873 LNAYKYDQJGOSFY-AMGIVPHBSA-N 473.613 6.813 0 30 JKAC O=C(Nc1ccccc1S(=O)(=O)Cc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 1048656 ICZQZFBRXQZPHR-UHFFFAOYSA-N 453.869 5.585 0 30 JKAC CCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCNCC(=O)O 111850304 OFRKNEVWDKDZBL-UHFFFAOYSA-N 455.728 5.490 0 30 JKAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 257511792 PHFUCJXOLZAQNH-NOQAWZJYSA-N 498.748 7.660 0 30 JKAC endogenous,in-man CC(=O)Nc1cc(N(CCC#N)CCC#N)ccc1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1Cl 33506097 VRPSNSOURXIFQL-CYYJNZCTSA-N 474.308 5.909 0 30 JKAC Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(Cl)c(-c3cccc4nnsc34)oc12 261117071 IXXBWYJJOYSCNJ-JOCQHMNTSA-N 466.954 5.075 0 30 JKAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21 1385611 ZQQMTQZNBNKPKS-OYLFLEFRSA-N 464.880 5.733 0 30 JKAC Cc1c(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)sc2ccccc12 12369439 UWXFDWWWDWKONJ-UHFFFAOYSA-N 468.525 8.206 0 30 JKAC CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 141647100 JBNGYVKVUQEQCI-GDLZYMKVSA-N 477.560 6.230 0 30 JKAC Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1SCc1ccc(Cl)cc1 254411425 CXMAQFKCQADJID-UHFFFAOYSA-N 453.873 5.576 0 30 JKAC O=C(Nc1cc(Oc2ccccc2)cc(S(=O)(=O)c2ccccc2)c1)c1cc(F)c(F)cc1Cl 8456253 WHVBITVXSDAUFU-UHFFFAOYSA-N 499.922 6.496 0 30 JKAC O=C(Nc1cc(C(F)(F)F)ccc1NCCc1ccccc1)c1sc2ccccc2c1Cl 8629039 LDBZEPABMUKIIX-UHFFFAOYSA-N 474.935 7.480 0 30 JKAC CSc1cccc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)c1 12369993 RPESRGAUTNBUJR-UHFFFAOYSA-N 465.547 6.600 0 30 JKAC CCCC[Sn](CCCC)(CCCC)OC(=O)CSCC(C)(C)C(C)(C)C 195996184 HLDIKSNAOWJKSQ-UHFFFAOYSA-M 493.386 7.681 0 30 JKAC COC(=O)c1sc(Br)c(Br)c1OC(=O)c1ccc(C(C)(C)C)cc1 2158498 VAKFQTHRYNFGLR-UHFFFAOYSA-N 476.186 5.576 0 30 JKAC O[C@@](Cc1ccccc1)(c1ccccc1)c1ccccc1NC(=S)Nc1cc(Cl)ccc1Cl 8629673 YRBSACJDDXBRKQ-MHZLTWQESA-N 493.459 7.281 0 30 JKAC CN(C(=O)CCCCCCCC[C@H](CCCCCCCC(=O)O)OS(=O)(=O)O)c1ccccc1 299754737 NBZOLVDUJOVTHL-HSZRJFAPSA-N 499.670 5.774 0 30 JKAC C[C@H](Cc1cc(C(=O)O)co1)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 605705620 QTLKLLVRFGYMRM-WCQWHSLGSA-N 466.662 7.331 0 30 JKAC Cc1ccc(N=c2oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 254716183 NHEQGTJYJYTSLX-UHFFFAOYSA-N 470.532 6.769 0 30 JKAC CSc1cccc(NC(=S)Nc2ccccc2SCc2nc(-c3ccc(Cl)cc3)no2)c1 8629715 WVEWQBAVISYCBY-UHFFFAOYSA-N 499.086 7.213 0 30 JKAC CC(C)(C)c1cc2nc(C(F)(F)F)cc(SCCOC(=O)c3ccc(Cl)cc3)n2n1 12367290 RHAHTXZHMMAWBZ-UHFFFAOYSA-N 457.905 5.648 0 30 JKAC Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1 604934003 RFEKTEIXVDWMKV-KIHHCIJBSA-N 467.658 5.534 0 30 JKAC CSc1sc(C(=O)Nc2ccc(Cl)cc2)c2c1S(=O)(=O)N(C)c1ccccc1-2 1038067 KBDIAOVDJVHTOP-UHFFFAOYSA-N 450.994 5.181 0 30 JKAC CCOC(=O)c1cc(Sc2ccccc2NC(=O)Nc2ccc(C)cc2)cc(C(=O)OCC)n1 3138428 UAATYNMPNSBAKE-UHFFFAOYSA-N 479.558 5.539 0 30 JKAC FC(F)(F)c1cc(Oc2ccc(Cl)cc2)ncc1-c1nnc(-c2ccc(Cl)cc2)o1 8647702 CVPYZFVIXHPXRM-UHFFFAOYSA-N 452.219 6.917 0 30 JKAC O=C(NCc1ccc(Cl)c(Cl)c1)c1c(C(F)(F)F)ccnc1Oc1ccc(Cl)cc1 8647725 YQLXITLNHVVWIY-UHFFFAOYSA-N 475.681 6.783 0 30 JKAC CCCCCCCC/C=C/CCCCCCCC(=O)NCCOC(=O)c1ccccc1C(=O)O 111893671 XZSQNMZQGKVKGD-MDZDMXLPSA-N 473.654 6.695 0 30 JKAC CCOC(=O)c1c(C)oc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1 1047145 HTFHMCBFBVSUKV-UHFFFAOYSA-N 467.465 5.560 0 30 JKAC O=C(CSc1nc2cc(Cl)ccc2o1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 8618194 SKMINSBYGSVDOQ-UHFFFAOYSA-N 454.779 6.250 0 30 JKAC Cc1c(CNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2ccccc12 2152575 YQACNFCWVXCWRI-UHFFFAOYSA-N 453.429 5.726 0 30 JKAC CCOC(=O)c1ccc(NC(=S)Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc1 3134162 CFHPDVASICRTRD-UHFFFAOYSA-N 476.476 6.363 0 30 JKAC CC(C)(C)C1=NN(c2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 3135753 NHFOYWFVYTZTTN-UHFFFAOYSA-N 492.000 7.232 0 30 JKAC Cc1cc([C@@H]2C[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3[C@H]2c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 238808804 BSYCMDBZFGEQLZ-NSSZYRLUSA-N 460.702 8.243 0 30 JKAC CC(C)(C)c1ccc(CSc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)cc1 12370060 ZXISSDOQBKWAMZ-UHFFFAOYSA-N 495.648 7.696 0 30 JKAC CCCCCC[C@@H](CCCCCCCCCCC(=O)OC[C@H](CC)CCCC)OC(C)=O 33605124 DDGZCTKMHAYRKN-SXOMAYOGSA-N 454.736 8.549 0 30 JKAC CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccccc4[n+]3CC)COC2)Sc2ccccc21 39440189 LIHIJXOJPRNRCM-UHFFFAOYSA-N 459.660 6.579 0 30 JKAC COC(=O)c1ccc(CSc2nnc(-c3ccc(C(F)(F)F)cc3)n2Cc2ccco2)o1 1035263 INGATCQLGAMCFU-UHFFFAOYSA-N 463.437 5.277 0 30 JKAC CC(=O)c1c([C@H]2[C@@H](c3ccccc3)C(c3ccccc3)=NN2c2ccccc2)nn(-c2ccccc2)c1C 8636750 VENLJWQURYBSKK-BZKUTMRRSA-N 496.614 7.133 0 30 JKAC Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1 12369524 DFCGCYQQILEKNZ-UHFFFAOYSA-N 477.948 7.214 0 30 JKAC Cc1ccc(C2=C[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)N3C(=O)CSC3=N2)cc1 8636798 JOLDFFXOAQCTEU-RUZDIDTESA-N 462.578 5.875 0 30 JKAC O=C(c1cccnc1Oc1ccc(Cl)cc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 20431994 USLAOVBMUVVQCL-UHFFFAOYSA-N 481.983 6.055 0 30 JKAC C[C@H]1[C@]23CC[C@H]4[C@@](C)(CC[C@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)[C@H]2CC[C@@]1(O)OC3 257805875 ZXENWDWQTWYUGY-WLOKNCRHSA-N 472.710 6.652 0 30 JKAC biogenic Cc1ccc(C(=O)CSc2nnc(-c3cc(C(C)(C)C)nn3Cc3cccc(C)c3)o2)cc1 1035978 OKQJOAQSGGJIDT-UHFFFAOYSA-N 460.603 5.871 0 30 JKAC S=c1[nH]nc(CN2c3ccccc3Sc3ccccc32)n1-c1ccc(Cl)cc1Cl 8636631 SRZSAUBJLNIJLY-UHFFFAOYSA-N 457.411 7.040 0 30 JKAC CCOC(=O)C1CCN(c2ccc(C(C)=O)cc2NC(=S)Nc2cc(Cl)ccc2Cl)CC1 8629116 IAUJFYDTBNIHTE-UHFFFAOYSA-N 494.444 5.784 0 30 JKAC CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)cc1I 2027076 JAPBHDAZKAPYCS-UHFFFAOYSA-N 498.155 5.730 0 30 JKAC COc1cc([C@@H]2[C@H]3CCc4ccccc4C3=NN2c2ccc(C(C)C)cc2)cc(OC)c1OC 8648717 VUBGVSRUTFIWCR-RBJSKKJNSA-N 456.586 6.364 0 30 JKAC Clc1ccc(-c2nnc(Sc3ncnc4c3cnn4-c3ccccc3)n2-c2ccccc2)cc1 2180875 HZHFRWHSRVTDCX-UHFFFAOYSA-N 481.972 5.868 0 30 JKAC CC(C)(C)c1ccc([C@@H](O)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22463111 DCWPQKGBKYLNRG-LJAQVGFWSA-N 456.674 6.205 0 30 JKAC in-man CCOC(=O)c1sc(SCc2cccc(Cl)c2)c(S(=O)(=O)C(C)C)c1-n1cccc1 1037777 AQIATKKQFCFPDL-UHFFFAOYSA-N 484.064 5.843 0 30 JKAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 20432108 YTXDQFCWVYTWIA-UHFFFAOYSA-N 482.865 5.209 0 30 JKAC O=C(Sc1ccc(Cl)cc1)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F 3127651 LVKLRUHNZQUFPW-UHFFFAOYSA-N 461.317 6.886 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 3180735 ZXRSQBLYCRJCMF-UHFFFAOYSA-N 484.213 6.301 0 30 JKAC COc1cc(OCc2ccccc2)ccc1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 8618304 MTTPCDJLTMIOSJ-UHFFFAOYSA-N 457.496 5.010 0 30 JKAC COc1cc2c(cc1OC)C(/C=C1\SC(C(=O)c3cccs3)=NN1c1ccc(C)cc1)=NCC2 8636968 KCAIORHRAAWMDR-IWIPYMOSSA-N 489.622 5.710 0 30 JKAC CN(C(=O)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F)c1ccc(Cl)c(Cl)c1 3120552 KHVVGBPRLNXMNF-UHFFFAOYSA-N 475.681 7.130 0 30 JKAC FC(F)(F)Oc1ccc(Oc2ccc(NC(=S)Nc3ccccc3C(F)(F)F)cc2)cc1 3138397 BXKUKXWJJPLFLU-UHFFFAOYSA-N 472.410 7.205 0 30 JKAC Clc1ccc(COc2cccn3cc(-c4ccc(-c5ccccc5)s4)nc23)cc1Cl 8636590 LVFFYHWIQGUUFT-UHFFFAOYSA-N 451.378 7.616 0 30 JKAC O=C(Nc1cccc(Cl)c1)Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1 12369287 RBOSEOXMJCJKGC-UHFFFAOYSA-N 464.015 7.681 0 30 JKAC CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OCC)n1Cc1ccc(C(=O)O)cc1 87492874 ZEHWMEOIILLKJJ-XSFVSMFZSA-N 452.576 5.223 0 30 JKAC N#CC(=Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)S(=O)(=O)c1ccc(Cl)cc1 14007855 LYHRVXKAOKYOIR-UHFFFAOYSA-N 464.852 5.884 0 30 JKAC Cc1cc(=O)oc2cc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Cl)cc12 3131745 SPWKCPKDQVKNRK-UHFFFAOYSA-N 486.773 5.560 0 30 JKAC CCCCCC[C@@H](CCCCCCCCCCC(=O)O)C(=O)c1c2ccccc2cc2ccccc12 31291656 JMMLWELOFXAQEI-SANMLTNESA-N 488.712 9.748 0 30 JKAC C[C@@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12 147394221 MPMKMQHJHDHPBE-VWLOTQADSA-N 485.005 5.053 0 30 JKAC CC(/C=C/C=C/C=C/C=C(\C)C(=O)N[C@H](C)CO)=C\[C@H](C)C/C(C)=C/[C@@H](C)CCc1ccccc1 263584216 MVUBAIHMYZBKTD-CUYZFMALSA-N 475.717 7.286 0 30 JKAC CC(=O)c1cc(Br)ccc1OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2161675 HEEQGBMQAZEOJV-UHFFFAOYSA-N 469.118 6.141 0 30 JKAC CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@H]3CC[C@@]2(Cl)C1 253497703 HNIYSGXUFDDONC-DCBZRRPVSA-N 465.162 8.401 0 30 JKAC CC(=O)O[C@H]1CC[C@@]2(C)[C@H]3C(=Nc4ccccc4S[C@H]13)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12 2265351661 PRBVPKJNKXPNOC-YUKOMOKQSA-N 495.685 6.359 0 30 JKAC COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1cccnc1Oc1ccccc1 1034307 QBQGVKMMCVVXAE-UHFFFAOYSA-N 464.930 6.295 0 30 JKAC O=C(Oc1ccc(Cl)cc1Cl)c1cccnc1SCCS(=O)(=O)c1ccccc1 1038727 QHNYETHCIUZUAF-UHFFFAOYSA-N 468.383 5.174 0 30 JKAC CCCCc1ccc(NC(=S)Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc1 3138497 ZLYJRFDSYLBWDN-UHFFFAOYSA-N 460.521 7.529 0 30 JKAC O=C(Nc1ccc(C(=O)N2CCCC(=O)c3ccccc32)cc1)c1ccccc1-c1ccccc1 36445781 HTEBRZSDKWSGNQ-UHFFFAOYSA-N 460.533 6.229 0 30 JKAC CC[C@](C)(NC(=O)c1cccc(N2C(=O)CS[C@H]2c2ccccc2)c1)C(=O)Nc1ccccc1C 721563 SZKIXNXSYROGQW-XCZPVHLTSA-N 487.625 5.311 0 30 JKAC Cc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(C)c(C)c4)cc3)cc2)cc1C 3066293 KONYOHSADWTOAY-UHFFFAOYSA-N 492.623 7.799 0 30 JKAC Cc1ccc(NC(=S)NC(=O)[C@@H](C(C)C)n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 33866475 LOKUBIADRBRURB-HSZRJFAPSA-N 470.598 5.082 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 33985946 HWVAWHHNNDOXDU-WWNVZBCRSA-N 470.782 8.986 0 30 JKAC O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Cl)cc(Cl)c1 39014112 BEKZHTVXEZMGPB-QFIPXVFZSA-N 456.325 6.048 0 30 JKAC CCN1C=C/C(=C/C=C2/CCCC(/C=C\c3cc[n+](CC)c4ccccc34)=C2Cl)c2ccccc21 59436031 LTARIRWTBZMYHM-UHFFFAOYSA-N 480.075 8.201 0 30 JKAC CC(=O)O[C@]12C[C@H](O)CC[C@]1(C)[C@@H]1CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]1C[C@H]2O 2265351832 UWBYRAAUVXABLU-FOFRCSROSA-N 462.715 6.125 0 30 JKAC Cc1c(C(CSc2ccc(Cl)cc2)=NOCc2ccccc2Cl)sc2ncnn12 254872920 BJHPBBUIQROFKO-UHFFFAOYSA-N 463.415 6.119 0 30 JKAC O=C(COC(=O)c1ccc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c1)c1ccc(Cl)cc1 3045818 AQVKZWZOCPVKNO-UHFFFAOYSA-N 479.315 6.406 0 30 JKAC CC(C)CCCCCCCOC(=O)C[C@@H](C(=O)OCCCCCCCC(C)C)S(=O)(=O)O 31489991 QANVQYKQPMHTAM-QFIPXVFZSA-N 478.692 5.713 0 30 JKAC CC(=NOc1ncc(C(F)(F)F)cc1Cl)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 254821154 RXZJLZPMIJZADT-UHFFFAOYSA-N 475.681 7.656 0 30 JKAC Cc1nc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2C)cs1 1028480 KNMMKFSQUBSSAD-UHFFFAOYSA-N 481.447 5.015 0 30 JKAC FC(F)(F)c1ccc(NCCc2ccccc2)c(NC(=S)Nc2cc(Cl)ccc2Cl)c1 2160918 JNPFHZQKZGFSCR-UHFFFAOYSA-N 484.374 7.476 0 30 JKAC CCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1 12369541 NOTZSJXMVUZGDX-UHFFFAOYSA-N 475.994 6.183 0 30 JKAC Clc1ccc(CSc2ncc(Sc3ncccn3)c(-c3ccc(Cl)cc3)n2)cc1 2143012 NXVXDJJYSROTNB-UHFFFAOYSA-N 457.411 6.684 0 30 JKAC CCOC(=O)c1cc(Sc2ccccc2NC(=O)Nc2ccc(Cl)cc2)cc(C(=O)OCC)n1 3138426 IWSJFKSGCFUTHJ-UHFFFAOYSA-N 499.976 5.884 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1-c1csc(-c2cnccc2C(F)(F)F)n1 12370097 XWQWEONOBRCRRU-UHFFFAOYSA-N 456.276 7.161 0 30 JKAC Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)NCc1csc2ccc(Cl)cc12 8618261 OWJFCNKSYLLNBY-UHFFFAOYSA-N 496.462 6.341 0 30 JKAC CCOC(=O)c1sc(-c2ccccc2)nc1CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2148546 BBGQQGXAHVJTMK-UHFFFAOYSA-N 491.478 7.317 0 30 JKAC Nc1c(C(=O)c2c(Cl)cccc2Cl)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 8715281 XUEAFAYJWYVEAX-UHFFFAOYSA-N 473.328 7.164 0 30 JKAC CCCc1ccccc1OP(=O)(Oc1ccccc1CCC)Oc1ccccc1CCC 1694960 FPIUEVPELBLXGL-UHFFFAOYSA-N 452.531 8.189 0 30 JKAC c1ccc2c[n+](CCCCCCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1 4216454 BKNJRWQHBQLPAQ-UHFFFAOYSA-N 482.756 8.730 0 30 JKAC in-man O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Oc1ccc(Cl)c(Cl)c1 20421519 TWVNDYYTILLVHF-DEOSSOPVSA-N 457.401 5.098 0 30 JKAC CCCCOC(=O)c1cc(C(=O)OCCCC)c(C(=O)OCCCC)cc1C(=O)OCCCC 31302662 REPPSPNSOPYUCD-UHFFFAOYSA-N 478.582 5.514 0 30 JKAC CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]4(C)[C@@H]3C(=O)C[C@H]2C1(C)C 136730170 FPIHRFPHZSESSK-BYOCFGTCSA-N 498.748 7.344 0 30 JKAC Cn1c(Sc2cnc(SCc3ccc(Cl)cc3)nc2-c2ccccc2)nnc1C(F)(F)F 2143004 CGNVKRDLYZPCCK-UHFFFAOYSA-N 493.967 6.388 0 30 JKAC CC(C)CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C 38657074 QFGMLZIZDZLELS-UHFFFAOYSA-N 460.699 8.384 0 30 JKAC CCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C 44460334 LOIFVBLCZZTFEX-JCYRPKCISA-N 490.685 5.592 0 30 JKAC O=C1C(=NOCc2c(Cl)cccc2Cl)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 254591639 OKSDMTIFOKWYTQ-UHFFFAOYSA-N 479.285 6.480 0 30 JKAC COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 390822568 CVPGTSZIDQGGGX-GAGMMWMKSA-N 488.709 6.325 0 30 JKAC O=C(c1ccc(Cl)cc1)N(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccs1 1038057 VPNONWFDSHPTCW-UHFFFAOYSA-N 454.400 5.171 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O[C@@H]1C[C@@H](C)CC(C)(C)C1)C(=O)O 238790157 FCTHZVMNDWBLEO-DHBMLPSBSA-N 492.785 9.263 0 30 JKAC O=c1c([C@@H](CN2CCCCC2)c2ccccc2Cl)nc(-c2ccccc2)nn1CN1CCCCC1 12340827 VJWMTSBFSJIUBS-DEOSSOPVSA-N 492.067 5.020 0 30 JKAC CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)s2)cc1 143812884 LGIUHWQDGPFXSG-VWLOTQADSA-N 499.676 6.389 0 30 JKAC CCC[C@H](C)c1cc(Sc2cc([C@H](C)CCC)cc([C@H](C)CCC)c2O)c(O)c([C@@H](C)CCC)c1 146744348 FLLOPEDWTVKHRZ-WAPCQROESA-N 498.817 10.863 0 30 JKAC FC(F)(F)c1cc(N2N=N[C@@H]3[C@H]4C[C@@H]([C@@H]5CCC[C@H]45)[C@@]32N2CCOCC2)cc(C(F)(F)F)c1 215786465 SYYXOZXRKZQNOP-APNJTCTJSA-N 474.449 5.375 0 30 JKAC Cc1cccc(N=c2oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 254399919 HRUUJNHYTZRKEC-UHFFFAOYSA-N 470.532 6.769 0 30 JKAC COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C=CNc1cccc(Cl)c1 2265276454 ZUPHBTDXXWIGQU-UHFFFAOYSA-N 492.837 5.434 0 30 JKAC CCc1cc2c(cc1-c1cc(-c3ccccc3)c3cc(Cl)ccc3n1)C(C)(C)CCC2(C)C 8628178 SKHKOIFUUIPSPP-UHFFFAOYSA-N 454.057 9.134 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O[C@@H]1C[C@H](C)CC(C)(C)C1)C(=O)O 111849861 FCTHZVMNDWBLEO-LKRDGIGBSA-N 492.785 9.263 0 30 JKAC Fc1cccc(Cl)c1CON=C(c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 263627051 PFLJUXYOITWYHT-RTBURBONSA-N 493.203 7.620 0 30 JKAC CN1C2=C3N(C)c4ccccc4N3C[C@@H]3[C@H]4c5ccccc5[C@H](c5ccccc54)[C@@H]3CN2c2ccccc21 2265359995 BKVTUQNEPYNSBX-MAYPULDCSA-N 494.642 6.563 0 30 JKAC Cc1cccc(OC(=O)Nc2ccc(Cc3ccc(NC(=O)Oc4cccc(C)c4)cc3)cc2)c1 3066291 DSDLYYYFIFBHJR-UHFFFAOYSA-N 466.537 7.116 0 30 JKAC O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1c(Cl)cncc1Cl 3125982 ZDUFPMXAEYUGEI-UHFFFAOYSA-N 458.292 7.202 0 30 JKAC Cc1cc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2c(F)cccc2F)cc(C)c1Cl 2143715 ZRYCWAGRFOTOAK-UHFFFAOYSA-N 455.810 7.298 0 30 JKAC FC(F)(F)c1ccc(N2CCc3ccccc3C2)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)c1 3126811 CGDVRGUUWBDENW-UHFFFAOYSA-N 496.385 7.384 0 30 JKAC Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1 1028390 YCRGINBWVQHNRF-UHFFFAOYSA-N 462.815 5.302 0 30 JKAC Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C 299754733 MQVGKCUGTXYWHM-UHFFFAOYSA-N 483.408 5.864 0 30 JKAC CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 306120797 SHCBCKBYTHZQGZ-GEEGJGECSA-N 476.742 5.471 0 30 JKAC COc1cc2nc(SCC=Cc3ccccc3)n(Cc3ccccc3Cl)c(=N)c2cc1OC 2265276444 WMMWASYIEYFGLR-UHFFFAOYSA-N 478.017 6.040 0 30 JKAC COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)[C@@H](c1ccccc1)C1CCCC1 12339112 PUQMYJJCGJVJIG-VWLOTQADSA-N 469.503 7.419 0 30 JKAC COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2C)c(OC)c1 1491879 BFYLULHOYZNWPC-UHFFFAOYSA-N 463.622 5.562 0 30 JKAC CCCc1c(C(=O)Nc2cccc(SCc3cccc(Cl)c3F)c2)cnn1-c1ccccc1 12340445 OIMIJVNXBFMMGM-UHFFFAOYSA-N 480.008 7.162 0 30 JKAC CCN(CC)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2Br)c(C)c1 111900259 PQCULTOIAQBXSU-QZQOTICOSA-N 470.165 6.690 0 30 JKAC Cc1ccc(C)n1S(=O)(=O)c1cc(C(=O)O)cc(N(C)c2ccsc2)c1Nc1ccccc1 223669762 FSOUNZOLGUYNOY-UHFFFAOYSA-N 481.599 5.613 0 30 JKAC O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1 713814 YXIGAQLAGNIERR-UHFFFAOYSA-N 465.456 6.373 0 30 JKAC Cc1cc2c(c(Sc3ccc(Cl)cc3)n1)C(=O)N(Cc1ccc(Cl)cc1Cl)C2=O 3046462 LJFOITHMEBNMMI-UHFFFAOYSA-N 463.773 6.298 0 30 JKAC Clc1ccc(Sc2nc3sccn3c2C=NOCc2ccc(Cl)cc2Cl)cc1 254735043 OPIQMUYLGYFHGE-UHFFFAOYSA-N 468.818 7.058 0 30 JKAC C[C@H](c1ccccc1)c1ccc(N(c2ccc([C@H](C)c3ccccc3)cc2)[C@H](C)c2ccccc2)cc1 256437265 CJUSADBOQLQVKK-MPFGFTFXSA-N 481.683 9.890 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N=[S@@](C)(=O)c1ccc(Cl)cc1 13466118 ZDAJKYDZIXKZRC-NDEPHWFRSA-N 458.754 6.299 0 30 JKAC CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1 43076136 LDIUIXFIAWISPB-UHFFFAOYSA-N 456.493 5.668 0 30 JKAC Cc1cc(C)c(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1 13469232 OYDSNIBQYHVFPI-UHFFFAOYSA-N 457.949 5.120 0 30 JKAC O=S(=O)(Oc1ccc(-c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2148649 UMSMWYOLDOYDCB-UHFFFAOYSA-N 454.373 5.010 0 30 JKAC CCOC(=O)c1ccc2nc(C(F)(F)F)cc(NC3CCN(Cc4ccccc4)CC3)c2c1 20443941 RQVCOYSIWFCLHP-UHFFFAOYSA-N 457.496 5.507 0 30 JKAC O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(Br)c(Br)c21 113506572 JLXDDMLPHNYWRI-UHFFFAOYSA-N 490.103 5.191 0 30 JKAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2nc(-c3ccccc3)oc2C)cc1 1028512 MGLKAVDZHMMRSZ-UHFFFAOYSA-N 468.431 6.722 0 30 JKAC O=C(c1c(Cl)cccc1Cl)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 1048475 RYUSNFNKXSZPSP-UHFFFAOYSA-N 469.397 5.628 0 30 JKAC FC(F)(F)c1cnc(-n2cc(C=NOCc3ccc(Cl)cc3)c3ccccc32)c(Cl)c1 254499378 WNVCRXJNFOLBQL-UHFFFAOYSA-N 464.274 6.902 0 30 JKAC CCCc1c(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnn1-c1ccccc1 1026462 USYCYICOSDCREL-UHFFFAOYSA-N 456.390 6.506 0 30 JKAC Cc1cccc(Cn2nc(C(C)(C)C)cc2-c2nnc(SCC(=O)Nc3ccccc3Cl)o2)c1 12370108 GEEVSVXFXJKRAE-UHFFFAOYSA-N 496.036 5.972 0 30 JKAC COc1cccc2cc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c(=Nc3ccccc3)oc12 254609081 VWGHPDNTVABPGZ-UHFFFAOYSA-N 486.531 6.469 0 30 JKAC O=C(O)[C@@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958743094 GMNWJXHRNLHHKP-GOTSBHOMSA-N 499.510 6.155 0 30 JKAC FC(F)(F)c1ccc([C@H]2c3ccsc3CCN2C(=S)Nc2ccc(Cl)cc2Cl)cc1 2149062 GBFGMDPTEQDAHZ-IBGZPJMESA-N 487.399 7.418 0 30 JKAC CC(C)(C)c1cc(C(=O)Nc2ccc(Oc3c(Cl)cccc3Cl)nc2)n(Cc2ccccc2)n1 8637254 HZUNQHMWQMVCBD-UHFFFAOYSA-N 495.410 6.975 0 30 JKAC O=C(CC=NOCc1ccc(Cl)cc1Cl)c1ccccc1OCc1ccc(Cl)cc1 254808077 AXPDIFCUSYIQFN-UHFFFAOYSA-N 462.760 7.001 0 30 JKAC C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@]1(C)CCC(=O)O 257498258 NXAZWYWJZDFISF-RDARDLOQSA-N 484.677 6.551 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 4655350 IHOQNBAZWVTKFK-BVBBTSNESA-N 488.756 9.174 0 30 JKAC in-vitro COc1cc([C@H]2[C@H]3CCc4ccccc4C3=NN2c2ccc(C(C)C)cc2)cc(OC)c1OC 8648718 VUBGVSRUTFIWCR-CUBQBAPOSA-N 456.586 6.364 0 30 JKAC Cc1ccc(SCc2cccc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)c2)cc1 20224074 BBFXTEWYYPXHKW-UHFFFAOYSA-N 471.548 5.664 0 30 JKAC O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 100500969 WIXVASFEKZIRFM-UHFFFAOYSA-N 464.071 5.080 0 30 JKAC O=C(O)c1cc(Br)cc2c1OCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 1535644634 KMJJPKCTMLCJJS-UHFFFAOYSA-N 494.341 5.291 0 30 JKAC CC(C)(C)c1ccccc1NC(=O)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 12340690 AXRHLGZNAALJAG-UHFFFAOYSA-N 485.424 8.030 0 30 JKAC Cc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2cc(Cl)ccc2Cl)c1O 111427301 VMZHEMAZGRUVNX-ZQHSETAFSA-N 450.325 7.828 0 30 JKAC CCS[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 575124393 JDBLGLZAAWCNMD-MUJROARDSA-N 492.637 5.749 0 30 JKAC O=S(=O)(c1ccc(Cl)cc1)n1ncc(Sc2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 2142959 QZTSBUQMWOUAKB-UHFFFAOYSA-N 495.840 6.899 0 30 JKAC Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(OC(=O)c2ccc(C(F)(F)F)cc2)c1 3119672 CPEWRELDZBLQTM-UHFFFAOYSA-N 467.365 6.504 0 30 JKAC Cc1onc(-c2ccccc2)c1NC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 19880224 RMQDDFIEYUVOSN-UHFFFAOYSA-N 450.542 5.570 0 30 JKAC C[C@]12CC[C@@H]3[C@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@]45Br)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 253497946 QCEBRVMVTXSMOA-JECFHLMPSA-N 489.450 5.122 0 30 JKAC COc1ccc(-c2cc(-c3cccnc3)c3c(N)c(C(=O)c4ccc(Cl)cc4)oc3n2)cc1 1035442 IFFHQCDYJSHRBA-UHFFFAOYSA-N 455.901 6.032 0 30 JKAC O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 12340443 JXJQMBRTGDKWPC-UHFFFAOYSA-N 460.537 6.762 0 30 JKAC O=C(c1cc2ccccc2cn1)N(Cc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1)C1CC1 39134351 LHJJWHXXLCOEIQ-UHFFFAOYSA-N 485.591 6.224 0 30 JKAC FC(F)(F)c1ccccc1NC(=S)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1 2148399 VMYKKFPWAXLQGM-IBGZPJMESA-N 452.954 6.765 0 30 JKAC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 12368564 XSPXWKOAQSWYMO-UHFFFAOYSA-N 487.021 6.195 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1-c1csc(-c2cccc(C(F)(F)F)c2)n1 12370095 PWKNXSLGFNFZLE-UHFFFAOYSA-N 455.288 7.766 0 30 JKAC Cc1c(Cl)cccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1 1044974 LXOXQJTUBDIHAB-UHFFFAOYSA-N 467.950 5.536 0 30 JKAC CC[C@@H](c1ccc(OC)cc1)[C@](O)(c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1 31880822 UGTYAVKTMGGFFJ-KYJUHHDHSA-N 475.629 5.608 0 30 JKAC O=C(Nc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1Br)c1ccccc1Cl 3083019 RDYHLEBQXQUZSW-UHFFFAOYSA-N 491.215 5.903 0 30 JKAC FC(F)(F)c1cnc(-n2cccc2C=NNc2nc3ccccc3nc2C(F)(F)F)c(Cl)c1 254867489 GDKOGAHVAYNATI-UHFFFAOYSA-N 484.791 5.953 0 30 JKAC COC(Cn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(Cl)cc1)OC 1031638 KVQTXHDYSPPNLI-UHFFFAOYSA-N 475.014 5.072 0 30 JKAC O=C(O)CCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 1914951 UQKNBUMTTCHIOJ-UHFFFAOYSA-N 452.598 7.699 0 30 JKAC CC(C)c1ccc(COC(=O)CCCCCCCC(=O)OCc2ccc(C(C)C)cc2)cc1 223745341 QLUAFGYHKSRKCH-UHFFFAOYSA-N 452.635 7.451 0 30 JKAC CC(C)=CCC[C@@]1(C)C=Cc2c(O)ccc(-c3oc4cc(O)cc(O)c4c(=O)c3CC=C(C)C)c2O1 14690593 JDZJUEFVZGTGIJ-PMERELPUSA-N 488.580 6.996 0 30 JKAC biogenic C[C@@H](NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1 26489020 IVJMPNWKSHRNIF-QGZVFWFLSA-N 492.505 5.164 0 30 JKAC O=C(CCn1c(CN2CCN(/C=C/Cc3ccccc3)CC2)nc2ccccc21)c1ccccc1 223522054 NAXTVZROHJUADB-GIJQJNRQSA-N 464.613 5.183 0 30 JKAC CC1(C)C(=O)N(c2ccccc2)[C@H]1N1C(=O)[C@]2(c3cc(Cl)ccc31)N(c1ccccc1)C(=O)C2(C)C 214146512 ZLEDFRFNDPURGB-IADCTJSHSA-N 499.998 5.354 0 30 JKAC CCOC(=O)c1c(C)oc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 1047144 RKPLMGHQDDDABU-UHFFFAOYSA-N 483.464 5.440 0 30 JKAC O=C(Nc1ccccc1)c1cc2ccccc2c(/N=N/c2cc(C(F)(F)F)ccc2Cl)c1O 111388574 TXHKQCHFWNHZGX-NVQSTNCTSA-N 469.850 7.885 0 30 JKAC Cn1c(CSCCOc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1Cl 2157989 AYVUZSSEJKRNPW-UHFFFAOYSA-N 468.431 5.409 0 30 JKAC O=S(=O)(c1cc(Cl)ccc1Cl)N1c2ccccc2O[C@H]1c1ccc(Cl)c(Cl)c1 8616759 YHFDNFIVPXZIRM-IBGZPJMESA-N 475.180 6.587 0 30 JKAC O=C(CSc1nc(SCC(=O)c2ccccc2Cl)c2ccccc2n1)c1ccccc1Cl 8648712 GFYJSBHEOCAINW-UHFFFAOYSA-N 499.444 6.887 0 30 JKAC O=C(CC=NOCc1ccc(Cl)cc1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 254341448 FNOYQWSVUNLOTN-UHFFFAOYSA-N 462.760 7.001 0 30 JKAC CCOC(=O)c1cnn2c1nc(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc12 1043130 KJTSZUKXHWQQPH-UHFFFAOYSA-N 469.341 5.889 0 30 JKAC O=S(=O)(Cc1nc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1)c1ccc(Cl)cc1 8616497 RVJHUDUZTQETFM-LZCJLJQNSA-N 496.816 5.905 0 30 JKAC CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@@H](C)OCC)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[C@@H](C)OCC 33953441 WLQQERQCJCWANE-MZIJAOKYSA-N 498.701 5.857 0 30 JKAC COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1Cl 1031387 ZHGMBDVNFUDJCY-UHFFFAOYSA-N 462.127 5.043 0 30 JKAC O=S(=O)(Nc1ncccc1OCc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 1043439 JFGIIOUPINSVSL-UHFFFAOYSA-N 488.190 5.531 0 30 JKAC O=C(COC(=O)c1cccc2cccc(Sc3ccccc3)c12)c1ccc(Br)cc1 3127003 QIKNCTKJRVUKNY-UHFFFAOYSA-N 477.379 6.793 0 30 JKAC CC(C)CCn1c2ccc(Br)cc2c2cc(Br)cc(Br)c21 3128810 WUZZJHLFQGAURD-UHFFFAOYSA-N 474.034 7.128 0 30 JKAC CC1(C)C(=O)N(c2ccccc2)[C@H]1N1C(=O)[C@@]2(c3cc(Cl)ccc31)N(c1ccccc1)C(=O)C2(C)C 35999380 ZLEDFRFNDPURGB-MUAVYFROSA-N 499.998 5.354 0 30 JKAC Clc1ccc(CSc2nc3sccn3c2C=NOCc2c(Cl)cccc2Cl)cc1 254616740 KGPODUNZFYYIEC-UHFFFAOYSA-N 482.845 7.199 0 30 JKAC CC(=O)N1CCS[C@@H]1c1nc(-c2c(Cl)cccc2Cl)n2cc(C(F)(F)F)cc(Cl)c12 1076145247 DMFOTDQDFVOHMM-GOSISDBHSA-N 494.753 6.574 0 30 JKAC O=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1nc(-c2ccc(Cl)c(Cl)c2)cs1 12369466 NCJQIFACDMGGCX-UHFFFAOYSA-N 466.333 6.251 0 30 JKAC FC(F)(F)c1cc(N2N=N[C@@H]3[C@H]4C[C@@H]([C@@H]5CCC[C@@H]45)[C@@]32N2CCOCC2)cc(C(F)(F)F)c1 247661790 SYYXOZXRKZQNOP-JWLCQNFESA-N 474.449 5.375 0 30 JKAC Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)cc1 1032420 CFKOHXZEIZUWPN-UHFFFAOYSA-N 463.506 5.729 0 30 JKAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@H]5[C@H]4CN4C[C@H](C)CC[C@H]4[C@@H]5C)[C@@H]3C[C@@H](OC(C)=O)[C@H]2C1 100110559 FATOICABJMDCPU-LHTZQXJVSA-N 499.736 5.705 0 30 JKAC CCCCc1ccc(NC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(Cl)ccc2Cl)c(C)c1 8636680 NPRKJTGRIVOTIG-OAQYLSRUSA-N 491.419 5.006 0 30 JKAC C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 25553924 QSEBTTYLHXQXSF-CAHAWPIUSA-N 480.604 6.988 0 30 JKAC CO[C@@H]1O[C@](C)([C@H]2CC[C@@]3(C)[C@H]2CC[C@H]2[C@H]3CC[C@@H]3C(C)(C)C(=O)CC[C@]23C)CCC1(C)C 87493075 PLWGCEBSSTUWAO-GNFKDENBSA-N 458.727 7.418 0 30 JKAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2nn(-c3ccccc3)nc2C)cc1 1028975 GHALCFQLRUDCSM-UHFFFAOYSA-N 468.435 5.648 0 30 JKAC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 8681627 KLHSKTMVSOWVLD-NURVQDQSSA-N 472.710 6.204 0 30 JKAC biogenic O=c1c2ccc(Cl)cc2nc(SCc2ccccc2Cl)n1-c1ccc(Cl)c(Cl)c1 3126656 XPYQUUKQLXXMOJ-UHFFFAOYSA-N 482.219 7.292 0 30 JKAC O=C(O)c1ccccc1Nc1cccc2c1C(=O)c1c(Nc3ccccc3C(=O)O)cccc1C2=O 111914108 CBWKOGBGCJREAG-UHFFFAOYSA-N 478.460 5.346 0 30 JKAC O=C(Oc1ccc(-c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1)c1ccccc1Cl 2162580 RSOVEDDFGYRSIH-UHFFFAOYSA-N 463.316 7.099 0 30 JKAC COc1ccc(C(=O)Nc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1 3078914 CQRGYNJIJRFJKN-UHFFFAOYSA-N 455.354 6.777 0 30 JKAC Br[C@]12c3ccccc3[C@@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21 101051853 INAUXRSCEQTPFY-GCFVYEKYSA-N 451.363 6.605 0 30 JKAC C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O 253589994 OXVUXGFZHDKYLS-KYXURITDSA-N 488.709 5.175 0 30 JKAC biogenic CCOC(=O)c1cc(Sc2ccccc2NC(=O)Nc2ccccc2)cc(C(=O)OCC)n1 3138427 KVELNYLEHVBUOP-UHFFFAOYSA-N 465.531 5.230 0 30 JKAC O=C(Oc1ccc(CC/C=C/CCc2ccc(OC(=O)c3ccccc3)cc2)cc1)c1ccccc1 8647998 ZMBOWHKXGYCLEU-OWOJBTEDSA-N 476.572 7.247 0 30 JKAC COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 8618181 XCAFWAFVVZMKID-UHFFFAOYSA-N 464.008 5.953 0 30 JKAC COc1ccc(-n2ncc(C(=O)NCc3c(Cl)cccc3Sc3ccc(Cl)cc3)c2C)cc1 8618310 MUVFFKOPQYMYEQ-UHFFFAOYSA-N 498.435 6.577 0 30 JKAC CN1/C(=C\C=C2/C=C(/C=C\C3=[N+](C)c4ccccc4C3(C)C)COC2)C(C)(C)c2ccccc21 90557237 FDZFOHGKUIGILH-UHFFFAOYSA-N 451.634 6.443 0 30 JKAC O=C1/C(=C\c2ccccc2)S[C@]2(SC(c3ccccc3)=NN2c2ccccc2)N1c1ccccc1 12340624 MTOHWFANFMWPLQ-HMZQWJBASA-N 491.641 7.034 0 30 JKAC Cc1nc(-c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)c(-c2ccccc2)o1 2144574 UJKFOWGXLMPUPN-UHFFFAOYSA-N 453.489 7.145 0 30 JKAC Cc1ccc(NC(=O)OCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1Cl 12340689 CLFIANJQZXQRJJ-UHFFFAOYSA-N 477.788 7.695 0 30 JKAC COc1ccc(C(=O)ON=Cc2c(C(F)(F)F)nn(C)c2SCc2ccccc2Cl)cc1 254882847 BEIOTRIMEFDJST-UHFFFAOYSA-N 483.899 5.584 0 30 JKAC NS(=O)(=O)c1ccc(O)c(/N=N/c2c(Nc3cccc(Cl)c3)ccc3ccccc23)c1 38171494 KZNQHKXOIQSWSL-CYYJNZCTSA-N 452.923 6.005 0 30 JKAC CCCCn1c(N=Cc2c(Cl)cccc2Cl)c(C#N)c(-c2ccccc2)c1-c1ccccc1 254302840 PYXOCORPIZAALS-UHFFFAOYSA-N 472.419 8.551 0 30 JKAC COc1ccc(C(CC(=O)c2ccc(F)cc2)CC(=O)c2ccc(F)cc2)cc1Br 1045223 AEPMEIFCNFMYRK-UHFFFAOYSA-N 473.313 6.366 0 30 JKAC FC(F)(F)Oc1ccc(Oc2ccc(NC(=S)Nc3cc(Cl)ccc3Cl)cc2)cc1 3134161 VZRFPJNIEXKZKD-UHFFFAOYSA-N 473.303 7.493 0 30 JKAC COc1ccc(CCN(C)C)cc1[C@@H]1C=C(C)C[C@@H](c2cc(CCN(C)C)ccc2OC)C1=C(C)C 223666500 LLYGNRFRSDDNEH-VMPREFPWSA-N 490.732 6.466 0 30 JKAC O=C(Oc1ccc(-c2ccc(OC(=O)c3c(F)cccc3F)cc2)cc1)c1c(F)cccc1F 2162591 ITLPABITPXKGLE-UHFFFAOYSA-N 466.386 6.348 0 30 JKAC O=C1/C(=C\c2ccccc2)S[C@@]2(SC(c3ccccc3)=NN2c2ccccc2)N1c1ccccc1 8636766 MTOHWFANFMWPLQ-MZXOZGJISA-N 491.641 7.034 0 30 JKAC CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H](C)C1=O 34302789 BSEZSGNYRAQMJE-JPIIRPDFSA-N 484.765 7.999 0 30 JKAC O=C(NN=Cc1c(OCc2cnc(Cl)s2)ccc2ccccc12)c1ccc(C(F)(F)F)cc1 254900846 FHIXDNZKJYBIAL-UHFFFAOYSA-N 489.906 6.311 0 30 JKAC Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1 1033370 GFXFEUVYKHJQFL-UHFFFAOYSA-N 457.877 5.686 0 30 JKAC CCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccccc4[n+]3CC)=C2C)Sc2ccccc21 39440207 VQDCGGQLUNAHCH-UHFFFAOYSA-N 457.688 7.732 0 30 JKAC O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1)Nc1ccc(Cl)cc1 1031761 XTIDDTMDCPNVFD-UHFFFAOYSA-N 491.787 6.490 0 30 JKAC Brc1ccc2c(c1)c1cc(Br)cc(Br)c1n2Cc1ccccc1 3138293 TWSRMNCLZMOMAK-UHFFFAOYSA-N 494.024 7.130 0 30 JKAC COc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1sc3ccc(Cl)cc3c1C)CC2 1033221 DMAWXCJOIFZKJH-ZDUSSCGKSA-N 451.997 5.188 0 30 JKAC CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)C1 888084878 ITNRAHDYWXYQEX-GFCCVEGCSA-N 451.942 5.292 0 30 JKAC CO[C@H](C/C=C/C=C/CC/C=C\C[C@@H](C)/C=C\C(=C/C(=O)O)CC(=O)O)/C(C)=C\C=C(/C)C(=O)O 13827508 SHCXABJSXUACKU-DGAQPVIGSA-N 486.605 5.886 0 30 JKAC COc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 254877478 RVHYMIXRPKDFDK-RTWAWAEBSA-N 470.352 6.455 0 30 JKAC O=C(CSc1nccc(-c2cccs2)n1)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F 1032583 JOIMDJRFGQRJAL-FQEVSTJZSA-N 474.533 5.467 0 30 JKAC Clc1ccc(C(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 31273896 GEGGALOUNJBBAW-UHFFFAOYSA-N 488.241 9.196 0 30 JKAC C[C@H](c1ccccc1)c1ccc(Nc2ccc(Nc3ccc([C@H](C)c4ccccc4)cc3)cc2)cc1 33609510 RKMNUEMCLJPQJD-CLJLJLNGSA-N 468.644 9.477 0 30 JKAC CCCO[C@H]1[C@@H]([C@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)O[C@@H](OCC)[C@@H]1O 38612108 UOYOWSGCMGEQHC-XTAUHMBVSA-N 499.431 5.013 0 30 JKAC in-man COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 196416114 CDCSOLGNQVFQJT-DFHVBEEKSA-N 484.765 7.976 0 30 JKAC O=C(ON=C(c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 254853222 FGRWTNWJMIPCPC-SFTDATJTSA-N 472.741 6.606 0 30 JKAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 12340395 DUBKFMMHABBONO-UHFFFAOYSA-N 471.353 6.657 0 30 JKAC O=C(Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1)c1ccc(Cl)cc1Cl 12369292 TWXUQWVZYVZDSL-UHFFFAOYSA-N 483.445 7.943 0 30 JKAC C/C1=C/[C@H](C)C[C@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C\[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC1=O 201228452 LAJRJVDLKYGLOO-SDEXKLKGSA-N 498.620 5.502 0 30 JKAC C[C@H]1CCc2c(sc3nc(SCc4ccc(Cl)cc4)nc(NCc4ccccc4)c23)C1 8636825 LKKOYQCAQTUVJB-INIZCTEOSA-N 466.075 7.374 0 30 JKAC Cc1ccc2nc(-c3ccc(NC(=O)c4cc(C(C)(C)C)nn4Cc4ccccc4)cc3)sc2c1 12340464 JYFNACZIJSWZHT-UHFFFAOYSA-N 480.637 7.066 0 30 JKAC C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@]23C)[C@]1(C)CCC(=O)O 257498257 NXAZWYWJZDFISF-KSLFSMRWSA-N 484.677 6.551 0 30 JKAC COc1ccc2c(c1)CCc1c-2c(O)cc(O)c1-c1c(OC)cc(O)c2c1CCc1cc(O)ccc1-2 105931485 DQWYLIVULYTBHC-UHFFFAOYSA-N 482.532 5.724 0 30 JKAC biogenic Cc1ccc(O)c(Cc2cc(C)cc(Cc3cc(C)cc(Cc4cc(C)ccc4O)c3O)c2O)c1 2525158 KYOZIVFRHLSSKN-UHFFFAOYSA-N 468.593 6.515 0 30 JKAC COc1ccc([C@H]2c3ccsc3CCN2C(=S)Nc2ccc(OC(F)(F)F)cc2)cc1 12369350 IAUUMBOQNISJMK-FQEVSTJZSA-N 464.534 6.000 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(SCc3ccccc3Cl)n2-c2cccc(F)c2)cc1 12369582 WHLPPFLKJWEATH-UHFFFAOYSA-N 451.998 7.317 0 30 JKAC O=C(O)C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2505634 PAOZLXFVEJEANM-DEOSSOPVSA-N 477.560 6.278 0 30 JKAC O=C(Nc1c(Br)cc(Br)cc1C(=O)Nc1ccc(F)cc1)c1ccccc1 3046297 XKRAUGGXMNGYSL-UHFFFAOYSA-N 492.142 5.855 0 30 JKAC O=C(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)Nc1ccc(OC(F)(F)F)cc1 3138398 DYJCQQJKMDCLOL-UHFFFAOYSA-N 472.341 6.920 0 30 JKAC COc1cc([C@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccc(C(C)C)cc2)cc(OC)c1OC 12367886 VUBGVSRUTFIWCR-YWEHKCAJSA-N 456.586 6.364 0 30 JKAC O=C(ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl 254739098 TZXPHVPJWJTWDZ-ZDUSSCGKSA-N 452.250 5.680 0 30 JKAC O=C(Nc1ccc(NC(=O)c2cc3ccccc3cc2O)c(Cl)c1)c1cc2ccccc2cc1O 299803497 UJAAHKZMPQZTHC-UHFFFAOYSA-N 482.923 6.562 0 30 JKAC COc1ccc(-n2c([C@H](C)N(C)C(=O)c3ccc(C(C)(C)C)cc3)nc3c(OC)cccc3c2=O)cc1 39124393 BMESIHUXRLBRFS-IBGZPJMESA-N 499.611 5.534 0 30 JKAC CCCCCCCCCCCCCCCCCC(=O)[N@@+](CC)(CCNCCN)CCC(=O)O 256874644 NOYBMSSCXMVLGU-SSEXGKCCSA-O 470.763 5.634 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1ccc(Oc2ccc(Cl)cc2)nc1 1037912 RLNWMZIWIBMJMF-UHFFFAOYSA-N 489.746 7.442 0 30 JKAC O=S(=O)(Oc1ccc(Cl)c(Cl)c1)c1c(Cl)sc(Cl)c1Br 2142131 ZSVWYZQPLYQVBU-UHFFFAOYSA-N 456.981 5.892 0 30 JKAC COc1ccc(C(=NOC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254835232 CEHTXRPGMGOWEF-VQTJNVASSA-N 474.771 7.020 0 30 JKAC O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1csc(-c2cccc(Cl)c2Cl)n1 12340416 RLCRMYYMEZARKR-UHFFFAOYSA-N 496.135 7.151 0 30 JKAC N#CCCOCCN(CCOCCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 31361879 FQPWUOTVBNCXQS-CYYJNZCTSA-N 470.917 5.331 0 30 JKAC O=S(=O)(NNc1c(Cl)cccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3119833 XRBHVFPMYJBFCX-UHFFFAOYSA-N 453.191 5.336 0 30 JKAC COC(=O)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)OC 504301527 UVAUIOGCJCYTGG-JOCHJYFZSA-N 451.544 5.217 0 30 JKAC CC1(C)CCC(C)(C)c2cc(-c3csc(-c4c(Cl)cc(C(F)(F)F)cc4Cl)n3)ccc21 12369486 QIHRVNTVIQOLDZ-UHFFFAOYSA-N 484.414 9.152 0 30 JKAC CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=C[C@@H](O)[C@@H]2C1 97977285 MBPKARFFYJNCOB-TUUHEOBSSA-N 456.711 6.952 0 30 JKAC in-vitro C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 257418236 FPMQKXQOBKDVHF-GGBRBSQMSA-N 474.726 5.680 0 30 JKAC Cc1cc(C)c2c(n1)sc1c(Sc3nnc(-c4cccs4)n3-c3ccccc3)ncnc12 8636935 FFOISAPGNDVICU-UHFFFAOYSA-N 472.624 6.317 0 30 JKAC CCOc1cc2c(cc1OCC)[C@]1(C)N(CC2)C(C(=O)c2ccccc2)=NN1c1ccccc1 8636986 BBUXKTLUYQZZRP-MUUNZHRXSA-N 455.558 5.231 0 30 JKAC FC(F)(F)c1cc(Oc2ccc(Cl)cc2)ncc1-c1ncc(-c2ccc(Cl)cc2)o1 8647706 SIKDSRSBWLINIM-UHFFFAOYSA-N 451.231 7.522 0 30 JKAC COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C(=O)O)cc3)n2)ccc1O 72194142 YGYTXIIKPGDXIO-LQIBPGRFSA-N 484.508 5.340 0 30 JKAC O=C(O)c1cc(Br)cc(Br)c1NC(=O)c1sc2ccccc2c1Cl 3046291 KRYJJNWCLQDEEA-UHFFFAOYSA-N 489.572 6.030 0 30 JKAC CCCCN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 3138244 FEUSIKWECNSVOC-INIZCTEOSA-N 468.233 5.412 0 30 JKAC Cc1ccc(OC(=O)c2cc(Cl)cc(Cl)c2)c(NC(=O)c2cc(Cl)cc(Cl)c2)c1 3119666 JVOJBCKZKUNAJZ-UHFFFAOYSA-N 469.151 7.080 0 30 JKAC O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)c2c1C(=O)CCCC2 3126078 IJEPHIYQCIUVNF-UHFFFAOYSA-N 485.410 8.468 0 30 JKAC COc1ccc(Cl)c(Nc2nc(-c3c(-c4ccc(Cl)cc4Cl)noc3C)cs2)c1 12369916 YKTOIYWNTAGQJK-UHFFFAOYSA-N 466.777 7.486 0 30 JKAC Clc1ccc(C=Cc2nc3c(Oc4ccccc4)cccc3c3c2CCS3)c(Cl)c1 2265279364 HNVOZJMPEYLYLF-UHFFFAOYSA-N 450.390 8.153 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=S)Nc1ccc(Cl)cc1 1027483 ACRPNRXEPLGJHU-UHFFFAOYSA-N 486.924 6.808 0 30 JKAC COc1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 8636991 UAMQYWDFFFDXSW-HYBUGGRVSA-N 466.368 6.558 0 30 JKAC COc1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2CCOC(=O)c2ccc(C(F)(F)F)cc2)cc1 13468800 QLIUYUXIEVTLRU-AZGAKELHSA-N 494.513 5.894 0 30 JKAC CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1OC(C)=O 196005088 ZUWWEGWEUMHGLQ-UHFFFAOYSA-M 469.210 6.115 0 30 JKAC O=S(=O)(NCCSCc1ccccc1Cl)c1c(Cl)sc(Cl)c1Br 12369374 DMWGDCZNOWJHTQ-UHFFFAOYSA-N 495.700 5.683 0 30 JKAC CCCCc1ccc(NC(=O)N=S2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 20443208 NYLJMYINEMUFNN-UHFFFAOYSA-N 472.964 5.950 0 30 JKAC Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 205043465 DIURRJOJDQOMFC-IOWSJCHKSA-N 494.591 6.184 0 30 JKAC CCOC(=O)[C@@H](c1ccccc1)[C@@H](Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1 8629759 HPFTYDULMIGYHR-SFTDATJTSA-N 482.424 6.619 0 30 JKAC COc1ccc([C@@H]2c3ccsc3CCN2C(=S)Nc2ccc(OC(F)(F)F)cc2)cc1 12369349 IAUUMBOQNISJMK-HXUWFJFHSA-N 464.534 6.000 0 30 JKAC COc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCC=Cc1ccccc1)=N2 2265279412 WKTVQIFRBPRZJB-HSZRJFAPSA-N 483.593 5.352 0 30 JKAC O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Oc1ccc(Cl)c(Cl)c1 22925035 TWVNDYYTILLVHF-XMMPIXPASA-N 457.401 5.098 0 30 JKAC CCC[C@H](C)c1cc(Sc2cc([C@H](C)CCC)cc([C@@H](C)CCC)c2O)c(O)c([C@H](C)CCC)c1 38652775 FLLOPEDWTVKHRZ-NVPYSNMXSA-N 498.817 10.863 0 30 JKAC O=C(OC[C@H](CCN1CCOCC1)c1ccc(Cl)cc1Cl)c1ccccc1-c1ccccc1 33906098 VSRGICJQOQUKPB-NRFANRHFSA-N 484.423 6.323 0 30 JKAC COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1C 79047609 LABHEHCWUFFHCE-DENIHFKCSA-N 499.618 5.189 0 30 JKAC O=C(N[C@@H](CCc1ccccc1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749105 IWBVHKIGBFMEIH-QHCPKHFHSA-N 480.358 5.374 0 30 JKAC O=c1[nH]c2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c(=O)n1-c1ccc(Cl)cc1 8636625 CREYIPKZMCMVOP-UHFFFAOYSA-N 482.952 5.671 0 30 JKAC CC(=O)Nc1ccccc1OCCN(Cc1ccccc1)C(=S)NCCC1=CCCCC1 12368700 KSADSPUYXZYWEQ-UHFFFAOYSA-N 451.636 5.291 0 30 JKAC CSc1nnc(-c2cc(C(C)(C)C)nn2Cc2ccc(Cl)cc2Cl)n1-c1ccccc1 12370083 BLFCCHRWCSEVGB-UHFFFAOYSA-N 472.445 6.505 0 30 JKAC O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1 12340379 MQFCNAHIVIFSLX-UHFFFAOYSA-N 451.794 5.501 0 30 JKAC CCS[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 396027872 RZVKVTBAQRMTEH-WYHVTCEASA-N 478.654 6.241 0 30 JKAC CCS[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 22059226 RZVKVTBAQRMTEH-CERLBWDESA-N 478.654 6.241 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1 8626567 LNFJROFLOXQIKJ-UHFFFAOYSA-N 496.394 7.694 0 30 JKAC FC(F)(F)Oc1ccc(-c2noc(-c3ccc(Oc4cc(Cl)cc(Cl)c4)o3)n2)cc1 12369493 XXWOQIZIDZHNTQ-UHFFFAOYSA-N 457.191 6.994 0 30 JKAC CCOCc1c(-c2cc(Cl)ccc2CF)ccc(CCCCC(=O)OCc2ccccc2)c1N 2265364138 HWZXQXPGVYMTRI-UHFFFAOYSA-N 484.011 7.051 0 30 JKAC FC(F)(F)c1cccc(Sc2ncnc3c(-c4ccccc4)c(C(F)(F)F)sc23)c1 2144474 MYKRJGHZAZSDIT-UHFFFAOYSA-N 456.436 7.547 0 30 JKAC Fc1ccc(NC(=S)Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc1Cl 3138399 VJDLAWUAAXGTHW-UHFFFAOYSA-N 456.848 6.979 0 30 JKAC Cc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)c3c(Cl)cccc3Cl)ccc12 3180726 BMDURYPIZUPGFR-UHFFFAOYSA-N 491.729 7.011 0 30 JKAC COc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2CCOC(=O)c2ccc(C(F)(F)F)cc2)cc1 13468801 QLIUYUXIEVTLRU-AHWVRZQESA-N 494.513 5.894 0 30 JKAC CC(C)(C)c1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2-c2ccccc2Cl)cc1 3126919 SFDDGFUUCKJMRN-UHFFFAOYSA-N 486.443 7.970 0 30 JKAC COc1ccc(CCN(C)C)cc1[C@H]1CC(C)=C[C@@H](c2cc(CCN(C)C)ccc2OC)C1=C(C)C 223666614 LLYGNRFRSDDNEH-URLMMPGGSA-N 490.732 6.466 0 30 JKAC CCOC(=O)Cc1nn(Cc2nc(-c3sc4ccccc4c3C)cs2)c(=O)c2ccccc12 1046839 TVSGATJTSMAWML-UHFFFAOYSA-N 475.595 5.197 0 30 JKAC O=C(NN=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 254401864 CZPLPJWBSYSDTM-UHFFFAOYSA-N 489.227 6.032 0 30 JKAC Cc1c(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)sc2nc(-c3ccc(Cl)cc3)nn12 2157508 CXSYECXZGWIIHO-UHFFFAOYSA-N 461.856 6.155 0 30 JKAC CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 35052080 CKDZWMVGDHGMFR-YQXQAQIOSA-N 456.755 8.740 0 30 JKAC CCOC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)cc2)c(-c2ccccc2)n(-c2ccccc2)c1C 12369538 ONMXDOFZXBVWQB-UHFFFAOYSA-N 495.000 6.084 0 30 JKAC O=C(Nc1ccccc1)C(N=Nc1ccc(Cl)c(Cl)c1)=NNc1ccc(Cl)c(Cl)c1 254738906 NWBMTQGQGQZCTK-UHFFFAOYSA-N 481.170 7.448 0 30 JKAC CCCc1nc(-c2ccccn2)nc(OC(=O)N(CC)CC)c1Cc1c(F)cccc1Cl 1044871 QSBUQBDYDKHJDB-UHFFFAOYSA-N 456.949 5.715 0 30 JKAC C[C@H](CCOC(=O)c1nc2ccccc2nc1C(=O)OCC[C@@H](C)CC(C)(C)C)CC(C)(C)C 31349917 XDCPLQCYKINKST-WOJBJXKFSA-N 470.654 6.868 0 30 JKAC CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@]2(C)C1 253497735 JBSMPNQROXVVMT-RFOFYDSTSA-N 488.753 7.581 0 30 JKAC COc1ccc(C(C)=O)cc1CSc1nnc(SCc2cc(C(C)=O)ccc2OC)s1 3161887 MGSXVSPIBCKLKU-UHFFFAOYSA-N 474.629 5.545 0 30 JKAC Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 19835158 ULWSAEPJYSENSI-UHFFFAOYSA-N 451.595 5.646 0 30 JKAC O=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)c1cccnc1Oc1ccccc1 8647756 LBUGQGDEHMGVEN-UHFFFAOYSA-N 491.985 6.331 0 30 JKAC O=C(Nc1ccccc1)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1 12339826 HOXGYFUITWRORT-UHFFFAOYSA-N 476.380 6.224 0 30 JKAC CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC)[C@@H](C(=O)O)[N+](C)(C)C 113619421 WCMPUNPNGOPRBH-SDENKCLCSA-O 455.704 5.049 0 30 JKAC O=C(NN=Cc1ccc(OCc2c(F)cccc2Cl)cc1)c1ccc(Cl)cc1Cl 254439466 QSVCBOBJLCTVDP-UHFFFAOYSA-N 451.712 6.129 0 30 JKAC COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)NC(=O)c1c(Cl)cccc1Cl 2161396 DAFVTSOSLBVQFP-UHFFFAOYSA-N 499.272 6.775 0 30 JKAC CCN(CCC#N)c1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)N(C)C)cc2Cl)cc1 111420885 CRNZYEPBJAYXLA-WCWDXBQESA-N 454.383 5.399 0 30 JKAC COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 390822567 CVPGTSZIDQGGGX-FRZNTTNVSA-N 488.709 6.325 0 30 JKAC C=CC(=O)O[C@@H](C)COc1ccc(C(C)(C)c2ccc(OC[C@H](C)OC(=O)C=C)c(C)c2)cc1C 31362459 HQKHHXPFUXAMQX-VXKWHMMOSA-N 480.601 5.622 0 30 JKAC CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 1037759 XAFBKSARJAXBCM-UHFFFAOYSA-N 460.421 5.612 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 1044439 NEBOCBHXEDWJRJ-UHFFFAOYSA-N 483.229 6.334 0 30 JKAC Cc1cc(Cl)c(S(=O)(=O)O)c(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)c1Cl 38810790 RFXHQOFKROAQDS-QURGRASLSA-N 455.275 5.521 0 30 JKAC CCN(CC)c1ccc([C-](c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1 263583937 FRBYVAKDGVUIRC-UHFFFAOYSA-N 456.698 7.244 0 30 JKAC CCOC(=O)N[C@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C)c2)cn1 575440217 CWLNISIIYXPSNY-CNENXJAJSA-N 488.628 5.799 0 30 JKAC Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1OC(=O)Nc1ccc(OC(F)(F)F)cc1 2152880 ZSOGQPCAGNIZHQ-UHFFFAOYSA-N 483.446 5.727 0 30 JKAC Cc1cnc(N(C(=O)c2c(-c3ccccc3)noc2C)C(=O)c2c(-c3ccccc3)noc2C)c(C)n1 12340441 WEKOMMOYVAYCHP-UHFFFAOYSA-N 493.523 5.507 0 30 JKAC CCS[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 22059218 RZVKVTBAQRMTEH-MEGPWYFRSA-N 478.654 6.241 0 30 JKAC biogenic,in-vitro Cc1nc(C(=O)N2CCCC[C@@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1 84652888 ZJXIUGNEAIHSBI-LJQANCHMSA-N 477.561 5.429 0 30 JKAC CCOC(=O)C[C@H]1Sc2ccccc2N=C1SCC(=O)Nc1cccc(C(F)(F)F)c1 1039128 DAEHCPZXMNHCAN-QGZVFWFLSA-N 468.522 5.535 0 30 JKAC COC(=O)c1cc(-c2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c(C(F)(F)F)s1 8618254 IQAUKEMFUGJOIC-ZDUSSCGKSA-N 469.506 5.260 0 30 JKAC O=C(COc1ccc(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)cc1)Nc1ccccc1 13467949 LXEYDYMXLAWGRW-NDEPHWFRSA-N 464.590 7.062 0 30 JKAC CCCCCC[C@@H](CCCCCCCCCCC(=O)OC[C@@H](CC)CCCC)OC(C)=O 33605122 DDGZCTKMHAYRKN-SVBPBHIXSA-N 454.736 8.549 0 30 JKAC CC(=O)O[C@]12C[C@@H](O)CC[C@]1(C)[C@@H]1CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@H]1C[C@H]2O 2265351834 UWBYRAAUVXABLU-OJLDOUAMSA-N 462.715 6.125 0 30 JKAC COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccco1 1035264 IUUSCKVRBLZHTD-UHFFFAOYSA-N 487.503 6.109 0 30 JKAC O=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)c1sc2ccccc2c1Cl 8647755 UVBLOWPNWKQGDY-UHFFFAOYSA-N 489.434 7.011 0 30 JKAC CC(C)[C@@]1(CO)CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46CC[C@]23C)CO1 121228923 BQVXEQCAZJXARL-JXNDVUGCSA-N 470.738 6.808 0 30 JKAC O=C(CC=NOCc1ccc(Cl)cc1Cl)c1cccc(OCc2ccc(Cl)cc2Cl)c1 254732963 NNLFDMZMCQDHIM-UHFFFAOYSA-N 497.205 7.655 0 30 JKAC CC(C)(C)c1ccc(OCCCCNC(=O)c2cc(N)c3ccccc3c2O)c(C(C)(C)C)c1 33611460 QPKGVCZMJWKEHI-UHFFFAOYSA-N 462.634 6.312 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 4887425 JIFAVYOCBSTCGM-CCYCMEPCSA-N 456.711 7.061 0 30 JKAC O=C(Nc1cccc2ccccc12)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 12340687 CZFHAYCCYPPHGC-UHFFFAOYSA-N 479.376 7.886 0 30 JKAC CN(CCOC(=O)Nc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)nc2ccccc12 20443497 UQBMZRDOITWESY-UHFFFAOYSA-N 458.267 6.245 0 30 JKAC Cc1cccc(-c2nnc(NC(=O)c3cc4ccccc4oc3=NCc3ccccc3)s2)c1 254483836 ORIUVNRTTMOJCF-UHFFFAOYSA-N 452.539 5.613 0 30 JKAC C[C@H](CCOC(=O)c1nc2ccccc2nc1C(=O)OCC[C@H](C)CC(C)(C)C)CC(C)(C)C 31349915 XDCPLQCYKINKST-BGYRXZFFSA-N 470.654 6.868 0 30 JKAC Cc1onc(-c2ccccc2)c1-c1csc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 2142113 BDWVMRAIGODYAH-UHFFFAOYSA-N 469.410 7.555 0 30 JKAC O[C@H](COc1ccc(Cl)c(Cl)c1)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1 8616548 DROWEXXNEQLJTD-HNNXBMFYSA-N 486.852 5.209 0 30 JKAC Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1S(=O)(=O)c1cccc(C(F)(F)F)c1 1031708 ZCLRURYPTHHLMY-UHFFFAOYSA-N 467.856 5.423 0 30 JKAC O=C(NC(=O)c1ccc(-c2ccc(Cl)cc2)s1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3129195 GGGPPERMGQLXRO-UHFFFAOYSA-N 492.828 7.068 0 30 JKAC O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20412713 NEKMOLFCVVHLPJ-UHFFFAOYSA-N 466.813 5.517 0 30 JKAC O=C(ON=C(c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 254853213 FGRWTNWJMIPCPC-LEWJYISDSA-N 472.741 6.606 0 30 JKAC C/C(=C\[C@@H](Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)O 504780845 ZDEOQHQVRPHFGC-JUTYNXCLSA-N 471.597 6.733 0 30 JKAC CN(C)/C=C/C=C/C=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 63591207 IOYUUIANTPQAAC-JYHWFCAKSA-N 477.651 8.780 0 30 JKAC O=C1C(=NOCc2ccc(Cl)c(Cl)c2)c2ccccc2N1Cc1c(Cl)cccc1Cl 254788314 NEWLMSHLAAKCGB-UHFFFAOYSA-N 480.178 6.768 0 30 JKAC CN1/C(=C/C=C/C=C/C2=[N+](C)[C@@H]3CCc4ccccc4[C@@H]3C2(C)C)C(C)(C)[C@H]2c3ccccc3CC[C@@H]21 263584000 HMJLXPMMCQONIV-XLWGAEFPSA-N 491.743 7.275 0 30 JKAC COc1ccc(C(=NOC(=O)c2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 254733839 ICSWZTZNFSNFLQ-WOJBJXKFSA-N 484.335 6.096 0 30 JKAC CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 263615439 CKDZWMVGDHGMFR-NBBPMDFHSA-N 456.755 8.740 0 30 JKAC C/C(=C\C[C@]12O[C@]1(C)[C@H](O)c1ccccc1[C@@H]2O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 606560991 CBCKYHVYINCXKR-QHJXKMRISA-N 470.738 8.070 0 30 JKAC CC(=O)CCN(CCC(=O)c1ccccc1)C[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21 31318608 FTRRZOWJRMUNGJ-XFCANUNOSA-N 487.728 7.374 0 30 JKAC CCCCCCCCCCCCC1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 101252894 QTJHXTFHQHAQKQ-UHFFFAOYSA-N 464.675 7.279 0 30 JKAC Cc1ccc(-n2cc(-c3cccs3)nc2SCc2n[nH]c(=S)n2-c2ccc(F)cc2)cc1 1036506 UOOZPOVBKGMJKP-UHFFFAOYSA-N 479.631 6.584 0 30 JKAC O=C(c1sc2ccccc2c1Cl)N(c1cccc(Cl)c1)c1nc2ccccc2s1 2160833 CUNNICVVXLRDHC-UHFFFAOYSA-N 455.391 7.796 0 30 JKAC O=S(=O)(c1cc(Cl)ccc1Cl)N1c2ccccc2O[C@@H]1c1ccc(Cl)c(Cl)c1 8616760 YHFDNFIVPXZIRM-LJQANCHMSA-N 475.180 6.587 0 30 JKAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@@]4(C(=O)O)CC[C@]23C)C1(C)C 257511790 PHFUCJXOLZAQNH-FPQXEXKQSA-N 498.748 7.660 0 30 JKAC endogenous,in-man O=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1ccc(Cl)cc1 1031786 UQVHELVNDYDRGX-UHFFFAOYSA-N 457.342 5.836 0 30 JKAC Cc1cc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(Cl)cc2)cc(C)c1Cl 2142855 VAOWYJHLVUVUBH-UHFFFAOYSA-N 490.330 7.222 0 30 JKAC O=C(CSc1nnc(-c2ccco2)n1-c1ccc(OCc2ccccc2)cc1)c1ccccc1 12370058 FWDANLZFQVGFID-UHFFFAOYSA-N 467.550 6.081 0 30 JKAC CC(=NOCc1c(Cl)cccc1Cl)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1 254409776 AJHHPNVZWITVPK-UHFFFAOYSA-N 464.658 6.656 0 30 JKAC CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n2n1 1040002 BMEADCZJXUUTPF-UHFFFAOYSA-N 499.459 5.027 0 30 JKAC CCC[C@H]1c2c(C)nn(-c3ccccc3)c2N=C2C(Nc3ccc(OC)cc3)=Nc3ccccc3N21 2106778 YULQBBMERUZHBU-VWLOTQADSA-N 476.584 6.736 0 30 JKAC CC(C)(C)c1ccc([C@@H](O)CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 22463051 DWUQCHRDSFIOAG-LJAQVGFWSA-N 492.654 6.483 0 30 JKAC in-man O=C(Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccc(Cl)cc1 1044971 MWYLZLGCVRPRIY-UHFFFAOYSA-N 454.857 5.412 0 30 JKAC CC(C)(C)c1cc(Cl)c(OS(=O)(=O)c2cc(Cl)cc(Cl)c2)c(Br)c1 2150177 GXRGQMAUOLJAQI-UHFFFAOYSA-N 472.615 6.475 0 30 JKAC COc1ccc(Cl)cc1NC(=S)Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 3138496 ZVBMQXCEHAHGLM-UHFFFAOYSA-N 468.884 6.848 0 30 JKAC COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 1043845 ABCUZNAGXQOKCF-UHFFFAOYSA-N 466.386 5.402 0 30 JKAC O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccccc1Oc1ccc(Cl)cc1Cl 2161655 FTVJMZBFAVKBBK-UHFFFAOYSA-N 470.139 7.054 0 30 JKAC C[C@@H](c1ccccc1)c1ccccc1OP(=O)(O)Oc1ccccc1[C@@H](C)c1ccccc1 38647832 OBMNOVHUTBFKEB-VXKWHMMOSA-N 458.494 7.548 0 30 JKAC Clc1ccc(CON=Cc2cccnc2Sc2ccc(Cl)cc2Cl)c(Cl)c1 254616422 PCCBKVHBWYZIRS-UHFFFAOYSA-N 458.197 7.397 0 30 JKAC COc1cc(OCc2ccccc2)ccc1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12340474 XSKIYJGLICXKIS-UHFFFAOYSA-N 491.941 5.664 0 30 JKAC COc1cc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccc(C(C)C)cc2)cc(OC)c1OC 12367885 VUBGVSRUTFIWCR-UFHPHHKVSA-N 456.586 6.364 0 30 JKAC CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccc(C(C)(C)C)cc1 196005412 YSMNPCUUJJDTNG-UHFFFAOYSA-M 467.282 7.487 0 30 JKAC CC(C)(C)c1ccc(NC(=S)NCCCCCCNC(=S)Nc2ccc(C(C)(C)C)cc2)cc1 8648207 IZBDEUIPBYAJIO-UHFFFAOYSA-N 498.806 7.115 0 30 JKAC O=C(N[C@@H](Cc1ccc(Br)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320621 FTWJHEYWHMWTIW-QFIPXVFZSA-N 484.321 5.123 0 30 JKAC FC(F)(F)c1cc(NC(=S)N2CCN(c3ncnc4sccc34)CC2)cc(C(F)(F)F)c1 1027250 KSBACVZQBSXUGE-UHFFFAOYSA-N 491.486 5.248 0 30 JKAC Cc1nc2ccccn2c1-c1ccnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1 1033306 FNHOFVRXZBEINY-UHFFFAOYSA-N 457.603 5.558 0 30 JKAC Cc1ccc(OCc2nnc(SCC(=O)N(C)c3ccccc3)n2-c2ccccc2)c2c1CCC2 1043358 YPGQUXBUWCXMNF-UHFFFAOYSA-N 484.625 5.399 0 30 JKAC O=C(COC(=O)c1ccc2ccccc2c1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 3131738 HZJJZNCXQPXVHS-UHFFFAOYSA-N 479.315 6.406 0 30 JKAC CCCC[N+]1=C(/C=C/C=C/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21 86863111 XUFOBHNZORIHPX-UHFFFAOYSA-N 475.700 8.440 0 30 JKAC O=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1cc(Cl)cc(Cl)c1 1031776 UQIABINKRPHWPN-UHFFFAOYSA-N 491.787 6.490 0 30 JKAC O=C(Nc1ccc(Cl)cc1)OCc1cccc(COC(=O)Nc2ccc(Cl)cc2)c1F 3171136 RQOSFEBQWOIQSU-UHFFFAOYSA-N 463.292 6.630 0 30 JKAC Fc1cccc(Cl)c1CON=C(c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 263627048 PFLJUXYOITWYHT-MOPGFXCFSA-N 493.203 7.620 0 30 JKAC COc1ccc2oc(=Nc3ccc(-c4ccccc4)cc3)c(C3=NCc4ccccc4N3)cc2c1 725420238 QHXQMKWNPKOYMB-UHFFFAOYSA-N 457.533 6.713 0 30 JKAC O=C(NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1)c1cccc(C(F)(F)F)c1 1047706 FZCOJGJCZIHDKH-UHFFFAOYSA-N 459.207 5.472 0 30 JKAC Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1 6198932 QQWNMDXUQINVJH-UHFFFAOYSA-N 470.959 6.046 0 30 JKAC FC(F)(F)c1ccccc1NC(=S)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1 8628945 MMYJULLAEPTAQG-UHFFFAOYSA-N 470.973 5.878 0 30 JKAC CN1CCN(C(=O)CC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 31302579 SWDPECKACXBPCX-UHFFFAOYSA-N 487.858 6.145 0 30 JKAC CCOC(=O)C1=C(C)NC(Cl)=C(C=NOCc2ccc(F)cc2Cl)[C@@H]1c1ccc(Cl)cc1 254514397 MXZOONTVJQBMIY-NRFANRHFSA-N 497.781 6.309 0 30 JKAC Cn1c(CSc2ccnc3cc(Cl)ccc23)nnc1SCC(=O)c1ccc(Cl)s1 1028463 NSGCZQPPJPZINV-UHFFFAOYSA-N 481.455 5.999 0 30 JKAC Cc1ccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1C 44322854 WBAUIURGDZGREZ-PMERELPUSA-N 491.587 6.505 0 30 JKAC Cc1[nH]n2c(=O)c3cc(Cl)ccc3nc2c1/N=N/c1cccc2c1C(=O)c1ccccc1C2=O 104966456 QGBYFSCNFMMNGU-ZQHSETAFSA-N 467.872 5.328 0 30 JKAC Cc1cc(=O)oc2cc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)c(Cl)cc12 3131746 RKZUGSNVKOBNCC-UHFFFAOYSA-N 454.114 5.483 0 30 JKAC CC(=O)c1c([C@H]2[C@H](c3ccccc3)C(c3ccccc3)=NN2c2ccccc2)nn(-c2ccccc2)c1C 8636748 VENLJWQURYBSKK-LXANVCGNSA-N 496.614 7.133 0 30 JKAC C1CO[C@H]2C[C@H]3CCCC[C@H]3C[C@H]2OCCOCCO[C@H]2C[C@H]3CCCC[C@H]3C[C@H]2OC1 238791440 GOHXNABTQMLEDU-HILQNMAGSA-N 450.660 5.148 0 30 JKAC CC(C)=CCC[C@]1(C)CC[C@H](O)C(C)=C1CC[C@H]1[C@]2(C)CC[C@H](O)C(C)(C)O[C@H]2CC[C@@]1(C)O 255987146 MDMVCICLFMAHFF-ATVSEGIJSA-N 476.742 6.476 0 30 JKAC Cn1nc(-c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)s2)cc1C(F)(F)F 3119120 IICWYOVYXVQMEI-UHFFFAOYSA-N 457.282 5.242 0 30 JKAC CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)C[C@H](O)[C@]3(C)CC[C@]21C 31538136 RUJQEBHXYLCSKV-ARWMTBEKSA-N 470.694 6.413 0 30 JKAC in-vitro O=C(Nc1cc(Cl)ccc1OC(=O)c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1 3119670 SGWBNWCPHGPLSS-UHFFFAOYSA-N 489.569 7.425 0 30 JKAC O=C(N[C@@H](C(=O)O)c1ccc(Br)cc1)OCC1c2ccccc2-c2ccccc21 2527622 YZEMVMPFMBPCHY-OAQYLSRUSA-N 452.304 5.114 0 30 JKAC C/C1=C/[C@H](C)C[C@@H](C)[C@H](Cc2cnco2)OC(=O)/C(C)=C\[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC1=O 2265356120 LAJRJVDLKYGLOO-ARFLYYPLSA-N 498.620 5.502 0 30 JKAC CCC[C@H](C)c1cc(Sc2cc([C@H](C)CCC)cc([C@H](C)CCC)c2O)c(O)c([C@H](C)CCC)c1 256168092 FLLOPEDWTVKHRZ-UEQSERJNSA-N 498.817 10.863 0 30 JKAC O=S(=O)(c1cccc(F)c1)N1CCc2sccc2[C@@H]1c1ccc(OC(F)(F)F)cc1 1034689 RXXNJYLMCFRUCQ-IBGZPJMESA-N 457.470 5.122 0 30 JKAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)N=[S@@](C)(=O)c1ccc(Cl)cc1 12367100 AJJYMSNQEOYVKQ-PMERELPUSA-N 486.377 5.268 0 30 JKAC O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 12369217 GARZWJSRMIWWNN-UHFFFAOYSA-N 492.280 8.317 0 30 JKAC OCCOc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1 33955236 DYNCQGWLQDAERY-ZZXKWVIFSA-N 477.990 5.067 0 30 JKAC O=C(Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl 1037576 GITSYACYROTRSM-UHFFFAOYSA-N 466.411 5.812 0 30 JKAC COc1ccc(/C=C2/S[C@]3(SC(C(C)=O)=NN3c3ccccc3)N(c3ccccc3)C2=O)cc1 12340621 YVOLHSZPGFSVRF-QAHUDSGCSA-N 487.606 5.583 0 30 JKAC Cc1cccc(C)c1N1C(=O)[C@@H]2CC=C[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2C1=O 247851542 ALVAUFGGYVBFMP-IPMKNSEASA-N 467.409 6.190 0 30 JKAC C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@]1(C)O 253590003 OXVUXGFZHDKYLS-URPUTZIPSA-N 488.709 5.175 0 30 JKAC biogenic Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2Cl)c1SCc1ccc(Cl)cc1 263626146 OLTVILGVIQGPSA-UHFFFAOYSA-N 488.318 6.229 0 30 JKAC O=C(Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 8628195 CBRKIBQXQMSIGO-UHFFFAOYSA-N 464.409 6.539 0 30 JKAC COc1ccc(C(=O)NC(Nc2ccc(Cl)c(Cl)c2)(C(F)(F)F)C(F)(F)F)cc1 12368332 XWAQPNJVLPMWEY-UHFFFAOYSA-N 461.189 5.665 0 30 JKAC COc1ccc(C(N)=O)cc1/N=N/c1c(O)c(C(=O)Nc2cc(Cl)ccc2C)cc2ccccc12 111900693 WIJSSSVUDKBGNP-NVQSTNCTSA-N 488.931 6.282 0 30 JKAC O=P(Oc1ccccc1)(Oc1ccccc1)OP(=O)(Oc1ccccc1)Oc1ccccc1 2572429 UQSHIDHNLKIYGN-UHFFFAOYSA-N 482.365 7.535 0 30 JKAC CCOc1cc2c(cc1OCC)[C@@]1(C)N(CC2)C(C(=O)c2ccccc2)=NN1c1ccccc1 8636987 BBUXKTLUYQZZRP-NDEPHWFRSA-N 455.558 5.231 0 30 JKAC O=S(=O)(C1=C[C@]23CCC[C@@]2(C=C(S(=O)(=O)c2ccc(Cl)cc2)C3)C1)c1ccc(Cl)cc1 1044197 FJGHCDBSJZVGMC-YHBQERECSA-N 495.449 5.973 0 30 JKAC CCc1cccc(CC)c1NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCC3 12369951 NGXXEXAPGYBARJ-UHFFFAOYSA-N 461.656 6.863 0 30 JKAC CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@@H](C)/C=C/[C@H](C)C(C)C)C3=C[C@@H](O)[C@H]2C1 97977284 MBPKARFFYJNCOB-NHQUMRGFSA-N 456.711 6.952 0 30 JKAC in-vitro Brc1cccc(Br)c1-c1c(Br)cccc1Br 111493958 RAIZQBVLCDNAOH-UHFFFAOYSA-N 469.796 6.404 0 30 JKAC in-vitro COc1ccc(CN(C(=O)OC(C)(C)C)[C@@H](CO)Cc2ccc(-c3ccccc3)cc2)c(OC)c1 1774020858 BNCWRJLDMZTAAM-RUZDIDTESA-N 477.601 5.712 0 30 JKAC CC1(C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 29553562 MIJYXULNPSFWEK-YVQOVQFUSA-N 456.711 7.234 0 30 JKAC CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 1042478 RQVCHKZPRRZJCK-MRXNPFEDSA-N 462.346 5.175 0 30 JKAC Cc1nc(SCc2ccc(C(F)(F)F)cc2)[nH]c(=O)c1Oc1cccc(C(F)(F)F)c1 1047976 XUKXUADPMHTQOU-UHFFFAOYSA-N 460.399 6.201 0 30 JKAC Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=N[C@@H]2C 1533241 RMSWMRJVUJSDGN-GOSISDBHSA-N 489.088 7.186 0 30 JKAC in-man CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)CCC[C@@]21C 26522822 LYTLCKCMCADGOA-BXKIDZFASA-N 460.724 6.252 0 30 JKAC N#CCCN(CCCc1ccccc1)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1 111900044 PSXCLXSGZXHCKH-NVQSTNCTSA-N 494.451 8.371 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(SCc3ccccc3)n2-c2cccc(C(F)(F)F)c2)cc1 3119850 YDHAQQNKYGZAPF-UHFFFAOYSA-N 467.560 7.543 0 30 JKAC O=C(Nc1ccc(Cc2nc(C(=O)O)cs2)cc1)OCC1c2ccccc2-c2ccccc21 722973854 QBGMDPUVJXFOOJ-UHFFFAOYSA-N 456.523 5.793 0 30 JKAC CC[C@@](C)(NC(=O)c1cccc(N2C(=O)CS[C@H]2c2ccccc2)c1)C(=O)Nc1ccccc1C 721564 SZKIXNXSYROGQW-XTEPFMGCSA-N 487.625 5.311 0 30 JKAC CCOC(=O)c1c(S(=O)(=O)NCc2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1C 1047133 VQDWXQISVJHTCP-UHFFFAOYSA-N 474.582 5.108 0 30 JKAC O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1c(Cl)cc(C(F)(F)F)cc1Cl 12369261 KGQPVXJXSSBNJF-UHFFFAOYSA-N 452.203 5.510 0 30 JKAC CCC(C)(C)c1cc(Cc2cc(C(C)(C)CC)cc(C(C)(C)CC)c2O)c(O)c(C(C)(C)CC)c1 31490310 DYVLACUMXYHTTN-UHFFFAOYSA-N 480.777 9.439 0 30 JKAC O=C(N[C@@H](Cc1c(Cl)cccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 91351884 IITGFAGFXKMPGS-QFIPXVFZSA-N 456.325 5.528 0 30 JKAC CC(C)=CCC[C@]1(C)CC[C@H](O)C(C)=C1CC[C@H]1[C@]2(C)CC[C@@H](O)C(C)(C)O[C@H]2CC[C@@]1(C)O 255987148 MDMVCICLFMAHFF-JMMQKFCKSA-N 476.742 6.476 0 30 JKAC CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCC)[C@@H]3CCCC[C@@H]3C2(C)C)C(C)(C)[C@@H]2CCCC[C@@H]21 263583814 BDGAFIBKBZXYFY-QPDVFSJASA-N 479.817 8.536 0 30 JKAC Cc1c(Cc2c(Cl)cccc2Cl)c(=O)oc2cc(OCC(=O)OCC(=O)C(C)(C)C)ccc12 2148317 QCEGWGUYGSLZLG-UHFFFAOYSA-N 491.367 5.536 0 30 JKAC CC(C)(C)c1ccc(Oc2nc(Oc3ccc(C(C)(C)C)cc3)nc(N3CCSCC3)n2)cc1 2162771 DJMZNBWUCDKYMA-UHFFFAOYSA-N 478.662 6.604 0 30 JKAC FC(F)(F)c1cc(Cl)c(-c2nc(CSc3ccc(Cl)cc3)cs2)c(Cl)c1 12369189 KUDWDZMGDGHIEB-UHFFFAOYSA-N 454.753 8.081 0 30 JKAC CC(=O)O[C@]12C[C@@H](O)CC[C@]1(C)[C@@H]1CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]1C[C@H]2O 2265351838 UWBYRAAUVXABLU-YDGBKAFGSA-N 462.715 6.125 0 30 JKAC FC(F)(F)Oc1ccccc1NC(=S)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F 1046601 QWRIOZIDOOPIPO-QGZVFWFLSA-N 459.415 5.925 0 30 JKAC Clc1ccc(CON=C2CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)cc1Cl 254485592 GYHALSBDBMJGAQ-UHFFFAOYSA-N 461.392 7.708 0 30 JKAC COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)Oc1cccc(C)c1 12369051 GTMCCMPVKDKUHM-UHFFFAOYSA-N 456.463 5.297 0 30 JKAC C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45O[C@H](O)[C@@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C 605706796 PAZKUEDDPDHJSO-XZEIKVFNSA-N 472.710 5.613 0 30 JKAC O=C(Nc1ccc(CS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1)C(Cl)(Cl)Cl 1047377 HUPXREBRXNHMAV-UHFFFAOYSA-N 461.581 5.276 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCOc1ccc(Cl)cc1Cl 2154227 HHOVRXFDIZELBB-UHFFFAOYSA-N 461.128 6.499 0 30 JKAC C[C@H]1C=C(N2CCC(CCCC3CCN(C4=CC(C)(C)C[C@@H](C)C4)CC3)CC2)CC(C)(C)C1 111417881 VKJSOXIMYQSXHJ-DQEYMECFSA-N 454.787 8.261 0 30 JKAC O=C(Nc1cc(I)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 307737120 DIVUFXUPRMYNEX-UHFFFAOYSA-N 485.277 5.350 0 30 JKAC Cc1nc(C)c(-c2cnc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)s1 1023959 XZTUTVXRFPPNLO-UHFFFAOYSA-N 482.431 5.055 0 30 JKAC O=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1-c1ccc(Cl)c(Cl)c1 12340391 BDLCCHBENPCTSO-UHFFFAOYSA-N 465.764 6.777 0 30 JKAC Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1c(-c2ccccc2)noc1C 1033924 XJXRVALPGMGLFK-VXKWHMMOSA-N 484.556 5.084 0 30 JKAC O=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)N(c1ccccc1)C1CCCCC1 35601015 WXWDFFFBMCLJCR-UHFFFAOYSA-N 469.054 5.438 0 30 JKAC Cn1nc(C(F)(F)F)c(C=NOCc2ccc(Cl)cc2Cl)c1Sc1ccc(Cl)cc1 254714521 VDGHKXWLSIFPBF-UHFFFAOYSA-N 494.753 7.101 0 30 JKAC O=C(NC1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)oc2C(F)(F)F)CC1)c1ccccc1 1030338 BYHLHNNNWMTOTB-UHFFFAOYSA-N 476.882 5.653 0 30 JKAC O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1 2386992 SGDNJQVPUTXLPT-JOCHJYFZSA-N 456.325 6.048 0 30 JKAC CC(C)(C)c1ccc(-c2cc3ncnc(Nc4ccc(I)cc4)c3s2)cc1 8628171 BCYMIINRCOCUDM-UHFFFAOYSA-N 485.394 7.004 0 30 JKAC CCOC(=O)c1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1Oc1cncc(Cl)c1 1031452 NCDGJJOUJUWQJM-UHFFFAOYSA-N 452.938 6.254 0 30 JKAC c1ccc(-c2nc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)sc2-c2ccccc2)cc1 2082733 MUTTZXSSLLTSMH-UHFFFAOYSA-N 472.638 8.935 0 30 JKAC O=S(=O)(c1ccc(Br)s1)N1CCC(C(c2ccccc2)c2ccccc2)CC1 3045787 XQLNIFRHALAHRL-UHFFFAOYSA-N 476.461 5.743 0 30 JKAC COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)c4ccc(Cl)s4)c(N)c23)cc1 6157197 FRXXJGXNBQHGDW-UHFFFAOYSA-N 477.010 7.167 0 30 JKAC O=C1C(=Cc2ccc3c(c2)OCO3)N=C(SCc2cccc(C(F)(F)F)c2)N1CCCF 2265276267 IEFYYNRRQFETOB-UHFFFAOYSA-N 466.456 5.266 0 30 JKAC Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3cscc3-c3ccccc3)cc2)n1 1033523 SDGNMXKIUHCEII-UHFFFAOYSA-N 479.587 5.267 0 30 JKAC CCS(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(S(=O)(=O)CC)cc2Cl)cc1Cl 31394126 LKFPIQYVBFLYQD-UHFFFAOYSA-N 476.230 5.554 0 30 JKAC Clc1cc(Cl)cc(OCc2nc(-c3ccnc(SCc4ccccc4Cl)n3)cs2)c1 2153289 IXYKLBIHHDEJRE-UHFFFAOYSA-N 494.856 7.432 0 30 JKAC Cc1nc(-c2ccc(Cl)cc2Cl)nc2sc(C(=O)c3cccc(C(F)(F)F)c3)c(C)c12 2146078 WBEBPTDQWWCSEB-UHFFFAOYSA-N 481.326 7.532 0 30 JKAC CC(=O)c1cc(Cl)cc(Cl)c1OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2161677 LDOVLWSSKFVYDV-UHFFFAOYSA-N 459.112 6.685 0 30 JKAC C[C@@H](C(=O)c1ccc(-c2ccccc2F)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 4481125 LPIVZBXTVCKEIQ-KRWDZBQOSA-N 457.471 5.300 0 30 JKAC CCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1 96328690 SQBROOWKAVHGKX-ZQHSETAFSA-N 499.423 7.702 0 30 JKAC Brc1cc(-c2cc(Br)ncc2Br)c(Br)cn1 139829686 BJKGPVXTOVUEJW-UHFFFAOYSA-N 471.772 5.194 0 30 JKAC O=C(ON=Cc1c(-c2ccc(Cl)cc2)nc2sc3c(n12)CCCC3)c1ccc(Cl)cc1 254381819 OYRZYCPPZKDQNC-UHFFFAOYSA-N 470.381 6.439 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)SCc1c(Cl)cccc1Cl 3135346 FGJYXGVOQASPIW-UHFFFAOYSA-N 462.185 7.729 0 30 JKAC COc1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2CCOC(=O)c2ccc(C(F)(F)F)cc2)cc1 12368765 QLIUYUXIEVTLRU-AOYPEHQESA-N 494.513 5.894 0 30 JKAC S=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 34037037 XSCIEQZAASEUST-UHFFFAOYSA-N 464.462 5.660 0 30 JKAC Cc1ccc(-c2ccc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1C 44322858 WBAUIURGDZGREZ-SSEXGKCCSA-N 491.587 6.505 0 30 JKAC CCc1cc2c(cc1C(=O)C[C@@]1(O)C(=O)Nc3ccc(Br)cc31)C(C)(C)CCC2(C)C 3128761 WUZPCOHYASXWRO-SANMLTNESA-N 484.434 5.773 0 30 JKAC CC(C)(C)c1ccc(CN2CCN(CCN[C@H](Cc3ccccc3)c3ccccc3)CC2)cc1 145554707 SPDBOGJNLLEINL-SSEXGKCCSA-N 455.690 5.675 0 30 JKAC Cc1onc(-c2ccccc2)c1-c1csc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1 12369442 HZOQZZLDZRIJBY-UHFFFAOYSA-N 479.483 7.647 0 30 JKAC Cc1cc(N(CCBr)CCBr)ccc1/N=N/c1ccccc1C(=O)O 95848299 BATWRYLIIKWIAE-QURGRASLSA-N 469.177 5.705 0 30 JKAC FC(F)(F)c1ccc([C@@H]2c3ccsc3CCN2C(=S)Nc2ccccc2C(F)(F)F)cc1 2149057 PJUMVXPFPKATIC-LJQANCHMSA-N 486.506 7.130 0 30 JKAC CC(C)c1cc(Br)c(NC(=O)Nc2ccc3ccccc3n2)c(Br)c1 8628258 XABCXNCARIJTNE-UHFFFAOYSA-N 463.173 6.527 0 30 JKAC O=S(=O)(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(S(=O)(=O)O)cc4)cc3)cc2)cc1 16429401 OOHHGJZBRJBFRC-UHFFFAOYSA-N 466.536 5.181 0 30 JKAC COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 137611090 DESKMGPXRKEZPC-XEYIWHDDSA-N 490.681 5.708 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(F)cc1 1027498 DMOLQALNEAWEAJ-UHFFFAOYSA-N 454.401 6.129 0 30 JKAC S=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1 1038955 DFYYUNGYQPPSTH-UHFFFAOYSA-N 494.300 6.012 0 30 JKAC Cc1nn(Cc2ccc(C(=O)Sc3ccc(C(F)(F)F)cn3)o2)c(C)c1Br 1039275 IFFWOKLECCQBCL-UHFFFAOYSA-N 460.275 5.250 0 30 JKAC Cc1ccc([P+](C)(c2ccc(C)cc2)c2ccc(C)cc2-c2ccc(Cl)cc2Cl)cc1 223652675 XSCHJWNKAOIMLF-UHFFFAOYSA-N 464.396 7.509 0 30 JKAC CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CCN(C(=O)OCC)C2 12340773 NXAFBBMQAACCBQ-UHFFFAOYSA-N 486.377 5.390 0 30 JKAC CC(C)(O)C(C)(C)OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2 504214202 PUIOPWRDNFEBCN-UHFFFAOYSA-N 460.382 5.284 0 30 JKAC CCOC(=O)c1noc(C)c1-c1csc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 1047761 XTBBAFFREISFIP-UHFFFAOYSA-N 465.375 6.064 0 30 JKAC O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Oc2ccc(Cl)cc2Cl)nc1 1544626 XHAIRURXFYISRE-UHFFFAOYSA-N 474.291 7.437 0 30 JKAC CCCC[SnH](CCCC)O[SnH](CCCC)CCCC 201157338 WVZPYZMQQDNINJ-UHFFFAOYSA-N 483.901 5.651 0 30 JKAC O=C(C=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)NCc1ccc(Cl)c(Cl)c1 2265278791 KHKHRROQBAQFBX-UHFFFAOYSA-N 481.206 7.209 0 30 JKAC Cc1nc(SCc2c(F)cccc2Cl)nc(OC(=O)c2ccc(C(C)(C)C)cc2)c1C 3180344 VHNDWWGOYCVALH-UHFFFAOYSA-N 458.986 6.695 0 30 JKAC CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CSc2nnc(-c3cccs3)n2C)s1 8636701 KPANXQROBHFMPU-UHFFFAOYSA-N 498.655 5.138 0 30 JKAC Cc1ccc(S(=O)(=O)n2ncc(Sc3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)cc1 2143765 SEXZPJIHSMFLGS-UHFFFAOYSA-N 475.422 6.554 0 30 JKAC CSCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1nnc(SCc2ccccc2)n1C 3138474 QRXVLSNECUGVQT-SFHVURJKSA-N 480.581 5.350 0 30 JKAC Cc1[nH]c2ccccc2c1SCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 12367282 HYGJUEYAPPNSBZ-UHFFFAOYSA-N 491.564 5.647 0 30 JKAC O=C(Nc1ccc(Br)c(Cl)c1)Nc1csc(Cc2c(Cl)cccc2Cl)n1 12369671 AMNPDADRQXPMFW-UHFFFAOYSA-N 491.625 7.101 0 30 JKAC O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)Nc1cc(Cl)cc(Cl)c1 3078798 MVNQYLDRHQVRQA-UHFFFAOYSA-N 483.199 6.861 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1cc(Cl)cc(Cl)c1 1027425 XEYJFCFLJLTXSW-UHFFFAOYSA-N 490.286 6.905 0 30 JKAC C[C@H]1[C@]23CC[C@H]4[C@]5(C)CC[C@@]6(C)CC[C@@](C)(C(=O)O)C[C@H]6[C@@]5(C)CC[C@@]4(C)[C@H]2CC[C@@]1(O)OC3 257805872 ZXENWDWQTWYUGY-MGMYMJTASA-N 472.710 6.652 0 30 JKAC biogenic C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@H]1C 136367912 SDEFNGUXVNFYCG-SYXQBTMUSA-N 458.727 5.968 0 30 JKAC Cc1nc(-c2ccc(C(F)(F)F)cc2)nc(OC(=O)N(C)C)c1Oc1ccc(Cl)cc1Cl 1047924 XPTGPUUZZRLGAN-UHFFFAOYSA-N 486.277 6.630 0 30 JKAC CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1 1775937639 CDNGZMNVXBBLCE-LJQANCHMSA-N 479.802 5.537 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N=[S@@](C)(=O)c1ccccc1 12367098 XZRJLINLIKCYDO-LJAQVGFWSA-N 468.387 5.128 0 30 JKAC O=S(=O)(Oc1cccc(C(F)(F)F)c1)c1sc(Br)cc1Br 12368989 AGWUOTSJUIUARW-UHFFFAOYSA-N 466.094 5.060 0 30 JKAC CCOC(=O)C[C@@H]1Sc2ccccc2N=C1SCC(=O)Nc1cccc(C(F)(F)F)c1 1039127 DAEHCPZXMNHCAN-KRWDZBQOSA-N 468.522 5.535 0 30 JKAC CCn1c(C)c([C@]2(N(c3ccccc3)c3ccccc3)OC(=O)c3ccccc32)c2ccccc21 31351725 KVDCSHMOMPLXEU-WJOKGBTCSA-N 458.561 7.179 0 30 JKAC Cc1cc2c(cc1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)CC(C)(C)N2CCO 31362616 NPSSNNKRWJZRQW-LRNBNYQNSA-N 461.906 5.965 0 30 JKAC CCN1/C(=C/C=C2\CCCC(/C=C/c3ccc4ccccc4[n+]3CC)=C2OC)C=Cc2ccccc21 39440216 XLFQBPLJTSMOHD-UHFFFAOYSA-N 475.656 7.608 0 30 JKAC CSc1scc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1S(=O)(=O)C(C)C 1040023 POKSGUJPLPUPRW-UHFFFAOYSA-N 454.517 5.195 0 30 JKAC COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1OC 1040728 YPBMBIJWYMAVLS-UHFFFAOYSA-N 454.331 5.604 0 30 JKAC COc1cc(CN(C(=O)CCCCC=CC(C)C)C(=O)CCCCC=CC(C)C)ccc1O 2265279540 KQCUHOYAKSYRGB-UHFFFAOYSA-N 457.655 6.801 0 30 JKAC CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)OC)c(CCCCC)c1 96336204 LZLMZXJSGNQSHG-UHFFFAOYSA-N 486.561 5.234 0 30 JKAC C=CCON=C1CC(C)(C)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(OC)nc1 254824861 NRCRGYZDKXRXHH-UHFFFAOYSA-N 480.406 6.190 0 30 JKAC CC(=NOC(=O)c1ccc(Cl)cc1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1 254867468 GQTZRDOQKSLMFS-UHFFFAOYSA-N 457.239 5.482 0 30 JKAC O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20412721 JKUNGLRPTSAJKB-UHFFFAOYSA-N 466.813 5.563 0 30 JKAC CSc1n[nH]c(NC(=O)c2ccc(Cl)c(Cl)c2)c1S(=O)(=O)c1ccc(Cl)cc1 1037456 FGELNAJPWGIPBW-UHFFFAOYSA-N 476.794 5.177 0 30 JKAC O=C(Sc1ccc(Cl)cc1Cl)c1cccnc1SCCS(=O)(=O)c1ccccc1 2142375 GJZRUGBMCFLJFX-UHFFFAOYSA-N 484.451 5.887 0 30 JKAC Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccc(C(C)C)cc4)n3C)s2)no1 2156645 QKQOUKLXAKYXJO-UHFFFAOYSA-N 468.608 5.065 0 30 JKAC CC(=O)O[C@@H](CC[C@@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1 22059483 HFQRXXWTCQBULQ-CCDWMCETSA-N 451.469 5.459 0 30 JKAC O=C(OC[C@@H](CCN1CCOCC1)c1ccc(Cl)cc1Cl)c1ccccc1-c1ccccc1 33906096 VSRGICJQOQUKPB-OAQYLSRUSA-N 484.423 6.323 0 30 JKAC C[C@H](c1ccccc1)c1ccc(OP(=O)(O)Oc2ccc([C@H](C)c3ccccc3)cc2)cc1 38647830 CKFVRNZEOLGLQG-FGZHOGPDSA-N 458.494 7.548 0 30 JKAC CCCCOCCOP(OCCCCCCCCCCC(C)C)OCCOCCCC 38656506 RYURDQWGAMNEPN-UHFFFAOYSA-N 464.668 8.063 0 30 JKAC C(=Cc1nc2c(Oc3ccccc3)cccc2c2c1CCS2)c1ccc(OCc2ccccc2)cc1 2265276401 KFNDTFYYAQLJFY-UHFFFAOYSA-N 487.624 8.425 0 30 JKAC CCOC(=O)c1c(S(=O)(=O)Nc2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1C 1047132 BXSMXAGUHVYMLI-UHFFFAOYSA-N 460.555 5.430 0 30 JKAC Nc1c(C(=O)c2ccc(Br)cc2)oc2nc(-c3ccccc3)cc(-c3cccs3)c12 8636940 HZSXVNUSSZOFDT-UHFFFAOYSA-N 475.367 6.799 0 30 JKAC O=C(NN=Cc1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 254340426 KFLIIZILEINZCL-UHFFFAOYSA-N 468.167 6.643 0 30 JKAC Cc1c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)sc2nc(-c3ccc(Cl)cc3)nn12 2157521 DKCBYYFIAFPZHW-UHFFFAOYSA-N 461.856 6.155 0 30 JKAC Fc1cccc(Cl)c1CSc1nnc(-c2ccco2)n1-c1ccc(OCc2ccccc2)cc1 12370063 NASSVQVVJPJVJF-UHFFFAOYSA-N 491.975 7.191 0 30 JKAC Oc1c(Cc2cc(C3CCCC3)cc(C3CCCC3)c2O)cc(C2CCCC2)cc1C1CCCC1 38644520 NINOVOIDPXKQRK-UHFFFAOYSA-N 472.713 9.319 0 30 JKAC Cc1ccc(C(=O)ON=Cc2c(C(F)(F)F)nn(C)c2Sc2ccc(Cl)cc2)cc1 254447553 SMERRBPSVMFUJP-UHFFFAOYSA-N 453.873 5.743 0 30 JKAC CN1C2=C3N(C)c4ccccc4N3C[C@H]3[C@H]4c5ccccc5[C@H](c5ccccc54)[C@@H]3CN2c2ccccc21 2265359994 BKVTUQNEPYNSBX-AFOZTUFKSA-N 494.642 6.563 0 30 JKAC C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 257418235 FPMQKXQOBKDVHF-CEPFLYMWSA-N 474.726 5.680 0 30 JKAC O=C(NCCSCc1csc2ccc(Cl)cc12)Nc1ccc(OC(F)(F)F)cc1 2142550 IVMFCWNYGJTGIF-UHFFFAOYSA-N 460.930 6.508 0 30 JKAC O=C(CSc1nc(SCC(=O)c2ccccc2)c2c3c(sc2n1)CCC3)c1ccccc1 12340840 KZCZAIQYTKBQHS-UHFFFAOYSA-N 476.648 6.130 0 30 JKAC COc1cccc(NC(=O)Nc2c(-c3cccc(C(F)(F)F)c3)c(C(F)(F)F)nn2C)c1 1029453 IYFOTPJOBJOXQW-UHFFFAOYSA-N 458.362 5.777 0 30 JKAC O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Nc1cc(Cl)c(Cl)c(Cl)c1Cl 8446399 PRBLGJASCYPWOZ-UHFFFAOYSA-N 488.796 8.356 0 30 JKAC c1ccc(-c2ccc(-c3ccc(Nc4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)cc2)cc1 149416296 YONVKOWJMACQIF-UHFFFAOYSA-N 487.602 10.331 0 30 JKAC COc1cc2ncnc(Nc3ccc(Cl)c(F)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 2242137810 XSDRXEJTOZQWOE-AATRIKPKSA-N 469.948 5.155 0 30 JKAC CS(=NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 8648450 BQWBJVIJXFSBLH-UHFFFAOYSA-N 496.894 6.481 0 30 JKAC O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1 12369289 BSDOVPSWBQYVIG-UHFFFAOYSA-N 482.005 7.821 0 30 JKAC CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21 38562924 ZIVZDNPCRURPNL-QCWHEMHRSA-N 452.679 7.059 0 30 JKAC Clc1ccc(CSc2nnc(CSCCOc3ccc(Cl)cc3Cl)o2)c(Cl)c1 2158122 UACDDPJYPPKEIZ-UHFFFAOYSA-N 496.268 7.288 0 30 JKAC O=C(OCc1ccc(Cl)cc1)c1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1C(F)(F)F 3120526 DNODBUGSIFSQKI-UHFFFAOYSA-N 491.775 6.148 0 30 JKAC O=C1OC(c2ccccc2)=N/C1=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 12369545 KLOVSBYVYBHALU-GZTJUZNOSA-N 451.322 6.329 0 30 JKAC CC1=C(c2ccc(O)cc2)[C@@H](c2ccc(OCCN3CC[C@@H](C)C3)cc2)Oc2cc(O)ccc21 205433682 KDVXAPCZVZMPMU-SONOPUAISA-N 457.570 5.883 0 30 JKAC COC(=O)c1sc(SCCOC(=O)Nc2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O 2153778 HMYCOGMMYMKFDJ-UHFFFAOYSA-N 467.996 5.684 0 30 JKAC CCN1/C(=C\C=C\C=C\c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21 2569896 BFOHKECZALOKTH-UHFFFAOYSA-N 491.705 8.558 0 30 JKAC Cc1cccc(Cn2nc(C(C)(C)C)cc2-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)c1 12370106 KPAQBMRHFKOPPT-UHFFFAOYSA-N 481.021 6.216 0 30 JKAC CC(C)(C)Cc1cc(CC(C)(C)C)c(I)c(CC(C)(C)C)c1Br 96328571 NRKBHOSZPCDHDX-UHFFFAOYSA-N 493.311 7.820 0 30 JKAC C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O 257498256 NXAZWYWJZDFISF-GFDWEWPCSA-N 484.677 6.551 0 30 JKAC COc1cc2c(cc1NC(=O)CSc1ncnc3c1cnn3-c1ccc(C)cc1)oc1ccccc12 38804107 ICJDOXWZKFTYIB-UHFFFAOYSA-N 495.564 5.763 0 30 JKAC Cc1cc(-c2ccccc2)nc2oc(-c3nnc(SCc4ccc(Cl)cc4)n3C)c(N)c12 8636645 YPASQRBECFIICP-UHFFFAOYSA-N 461.978 6.127 0 30 JKAC FC(F)(F)c1cnc(N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)c(Cl)c1 20443646 RFVXXJYWEWMHFA-UHFFFAOYSA-N 460.809 5.647 0 30 JKAC C[C@@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)O 1774020874 LNAYKYDQJGOSFY-CUNXSJBXSA-N 473.613 6.813 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1 1027046 SAXLACFYDTTZAD-UHFFFAOYSA-N 491.896 5.800 0 30 JKAC O=S(=O)(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc(Cl)sc1Cl 1029974 PEUFJSACGFQNKD-UHFFFAOYSA-N 455.104 5.637 0 30 JKAC CCOP(=O)(COc1cc(C)c(Cc2ccc(OCOC)c(C(C)C)c2)c(C)c1)OCC 113476196 SMUISESATHCXPK-UHFFFAOYSA-N 464.539 6.603 0 30 JKAC CC1(C)C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1 247952272 YOQAQNKGFOLRGT-MTEZWSFZSA-N 458.727 6.112 0 30 JKAC endogenous,in-man CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@]2(Cl)C1 253497705 HNIYSGXUFDDONC-JBPWIFRGSA-N 465.162 8.401 0 30 JKAC CCOC(=O)C1=C(C)NC(Cl)=C(C=NOCc2ccc(F)cc2Cl)[C@H]1c1ccc(Cl)cc1 254514400 MXZOONTVJQBMIY-OAQYLSRUSA-N 497.781 6.309 0 30 JKAC CCCC(CCC)C(=O)N[C@@H](c1ccncc1)[C@H](NC(=O)C(CCC)CCC)c1ccncc1 33874261 KQFHFSAKQRNYHU-WMPKNSHKSA-N 466.670 5.924 0 30 JKAC CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@@]21C 38611868 ZQNXBAZRKNDZQZ-YTFFSALGSA-N 497.022 5.716 0 30 JKAC O=C1C(=NNc2cc(Cl)cc(Cl)c2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 254514886 VRVQJNYJBBWUBA-UHFFFAOYSA-N 464.274 6.375 0 30 JKAC Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 1032418 RPGCIIVFTFKPEG-UHFFFAOYSA-N 494.502 5.761 0 30 JKAC Cc1noc2nc(C(C)C)cc(C(=O)NCCc3cn(Cc4ccccc4)c4ccccc34)c12 888088340 NILUOYJMIPOYME-UHFFFAOYSA-N 452.558 5.630 0 30 JKAC COc1cc2c(cc1OC)C1=NC(=O)[C@H](Cc3ccccc3)N1C(SCC=Cc1ccccc1)=N2 2265279413 WKTVQIFRBPRZJB-QHCPKHFHSA-N 483.593 5.352 0 30 JKAC O=C(Nc1cccc(Cl)c1Cl)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F 254303805 QDCFIJRFZBKUHE-UHFFFAOYSA-N 472.172 5.550 0 30 JKAC O=C(CSc1nccc(-c2cccs2)n1)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 1032578 OVGHSGCHPNTVAR-UHFFFAOYSA-N 488.421 7.035 0 30 JKAC O=C(CSC(=O)c1c(Cl)cccc1Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2160980 ABIQOLBGCPNVJX-UHFFFAOYSA-N 476.225 6.543 0 30 JKAC O=S(=O)(Nc1ccc(C=Cc2nc3ccccc3s2)cc1)c1cccc(C(F)(F)F)c1 2265279065 NAHJLJJUWYQBFG-UHFFFAOYSA-N 460.502 6.286 0 30 JKAC CC[C@](C)(NC(=O)c1cccc(N2C(=O)CS[C@@H]2c2ccccc2)c1)C(=O)Nc1ccccc1C 721560 SZKIXNXSYROGQW-IAPPQJPRSA-N 487.625 5.311 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Cl)cc1 1027445 LYGSYDZEWOEOLJ-UHFFFAOYSA-N 470.856 6.643 0 30 JKAC CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@]4(C)C[C@H](OC4=O)[C@]3(C)CC[C@]21C 85541858 SNNNDALPPUPEKW-TYNJRVMBSA-N 452.679 6.893 0 30 JKAC biogenic,in-vitro CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)S/C(=C/c1ccccc1)C(=O)N2c1ccccc1 12340683 KWXDMXRIRXSBKW-UQTDQPHJSA-N 492.025 6.228 0 30 JKAC CCC[C@H](NC(=O)c1ccc2ccccc2c1O)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC 31375121 YXKKRVMSBXTGPM-HHHXNRCGSA-N 475.673 7.856 0 30 JKAC C/C1=C/[C@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C\[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC1=O 2265356121 LAJRJVDLKYGLOO-FGFOQYSWSA-N 498.620 5.502 0 30 JKAC Cc1cc(-c2ccccc2)nc2oc3c(SCC(=O)c4ccc(-c5ccccc5)cc4)ncnc3c12 12340607 OPNVFDUOSCACMA-UHFFFAOYSA-N 487.584 7.388 0 30 JKAC O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2Cl)nc1)c1ccc(C(F)(F)F)cc1 1023826 SXNVFJFCOUFXAU-UHFFFAOYSA-N 463.264 6.000 0 30 JKAC CC(C)(C)c1ccc(CON=Cc2cc3ccccc3nc2SCc2ccc(Cl)cc2)cc1 254379156 VABRBZAXGJALRY-UHFFFAOYSA-N 475.057 8.029 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 256297104 HWVAWHHNNDOXDU-ZOZRAIMGSA-N 470.782 8.986 0 30 JKAC O=S(=O)(O)c1ccccc1C(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O 33506039 UIBWEPWNPVAAOZ-UHFFFAOYSA-N 494.179 6.138 0 30 JKAC CCN(CCOC(C)=O)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)c(C)c1 96341997 ZOJYDBLCGIQIRT-OCOZRVBESA-N 451.379 6.716 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O[C@H](CCC)CCCCC)C(=O)O 141601184 YWQOOLYQWJYRPX-WPVOABSRSA-N 494.801 9.797 0 30 JKAC c1ccc([C@@H]2[C@H](CC3SCCCS3)[C@@H](CC3SCCCS3)[C@H]2c2ccccc2)cc1 32141922 QGOGWJZUPAMDKV-SAZLYLDSSA-N 472.810 7.973 0 30 JKAC CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(S(=O)(=O)O)c-2cc1 1548168 ONMQCKPUEFDWIX-UHFFFAOYSA-N 496.050 5.116 0 30 JKAC C[C@@H](c1ccccc1)c1ccc(OP(=O)(O)Oc2ccc([C@H](C)c3ccccc3)cc2)cc1 38647829 CKFVRNZEOLGLQG-SZPZYZBQSA-N 458.494 7.548 0 30 JKAC O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3)no2)n1)Nc1cc(Cl)cc(Cl)c1 1031773 AMCSPCHBAKGDOU-UHFFFAOYSA-N 491.787 6.490 0 30 JKAC CCOC(=O)[C@@H]1[C@H]2C[C@@H](C[C@@H]2N(Cc2ccccc2)Cc2ccccc2)N1C(=O)OC(C)(C)C 2265343812 FLZIVYBDMVLHBK-QORCZRPOSA-N 464.606 5.018 0 30 JKAC COc1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2CCOC(=O)c2ccc(C(F)(F)F)cc2)cc1 12368766 QLIUYUXIEVTLRU-RSXGOPAZSA-N 494.513 5.894 0 30 JKAC CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C2=NN(C)[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C1 35601002 KHYACKNGUMLYGX-RMKCNFRFSA-N 453.430 5.712 0 30 JKAC COc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 254877476 RVHYMIXRPKDFDK-NHCUHLMSSA-N 470.352 6.455 0 30 JKAC O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12 135848847 WHYGBVWGARJOCS-UHFFFAOYSA-N 456.889 5.509 0 30 JKAC CC(C)(C)[C@H]1O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1 248198097 RUSSXYMAIZSPJO-RLPLKTQASA-N 494.631 6.015 0 30 JKAC CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2n1 1323996 IVCNWUHPHYSHPF-UHFFFAOYSA-N 480.922 5.053 0 30 JKAC FC(F)(F)c1ccc(-c2noc(-c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)n2)cc1 2153410 GROFOTGVAQGJSS-UHFFFAOYSA-N 458.749 6.280 0 30 JKAC FC(F)(F)c1cc(N2N=N[C@@H]3[C@H]4C[C@@H]([C@@H]5CCC[C@@H]45)[C@]32N2CCOCC2)cc(C(F)(F)F)c1 229903520 SYYXOZXRKZQNOP-XRNRSJMDSA-N 474.449 5.375 0 30 JKAC O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1ccc(Cl)cc1)c1ccccc1 2151312 SJJVCYSHSJMYPC-IBGZPJMESA-N 456.316 7.484 0 30 JKAC CN(CCN(C)c1nc(-c2ccc(Cl)cc2)cs1)c1nc(-c2ccc(Cl)cc2)cs1 8636837 YRWKFRXOJZYOSI-UHFFFAOYSA-N 475.470 6.813 0 30 JKAC CCN(CC)c1ccc([C@]2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(C)c1 34227385 SYAOBLHWASSYCO-GDLZYMKVSA-N 453.586 5.982 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NC(=O)c1c(Cl)cccc1Cl 1048685 UDOLNPGQKLWLFL-UHFFFAOYSA-N 459.116 6.226 0 30 JKAC O=C1c2ccc(O)cc2O[C@H](c2ccc3c(c2)O[C@H](c2ccccc2)[C@H](c2ccccc2)O3)[C@@H]1O 31425014 IQGRDPANFXVLLT-OVHUPFAXSA-N 466.489 5.323 0 30 JKAC O=C(N[C@H](CCc1ccccc1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749104 IWBVHKIGBFMEIH-HSZRJFAPSA-N 480.358 5.374 0 30 JKAC CS(=O)(=O)c1csc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl 2148007 IENRTDFBJFNKKZ-UHFFFAOYSA-N 451.797 5.095 0 30 JKAC O=S(=O)(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccc(Cl)cc1 3078915 RXYNIDVHPNIXJB-UHFFFAOYSA-N 495.828 6.971 0 30 JKAC CCCCCc1cc(O)cc(Oc2c(OC)cc(O)c(C(=O)O)c2CCCCC)c1C(=O)OC 15152004 FVGIGMWEANQQSW-UHFFFAOYSA-N 474.550 5.849 0 30 JKAC biogenic CC(C)(C)OC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 98052870 LDQCWGIXZGDJNL-UHFFFAOYSA-N 456.458 5.589 0 30 JKAC Clc1ccc(-c2nc(CN3CCN(C4c5ccccc5-c5ccccc54)CC3)cs2)cc1 95725780 GOJMYZNZVXCWPL-UHFFFAOYSA-N 458.030 6.351 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)OCC1CCCCC1)C(=O)O 141608872 XUNKDSIHFWBYPM-VEROMBOBSA-N 464.731 8.628 0 30 JKAC CCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccc(C(=O)O)cc1C(=O)O 141736235 VVQFGECASAFYCG-KTKRTIGZSA-N 460.611 7.277 0 30 JKAC Cc1ccc(S(=O)(=O)Nc2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)cc1 8626550 WTNPTDXOIVQNRD-UHFFFAOYSA-N 482.048 5.015 0 30 JKAC O[C@](Cc1ccccc1)(c1ccccc1)c1ccccc1NC(=S)Nc1cc(Cl)ccc1Cl 8629672 YRBSACJDDXBRKQ-HHHXNRCGSA-N 493.459 7.281 0 30 JKAC Cc1ccc(C(=O)Oc2ccc(C(=O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 33986129 BKHHMEFQCZTOSJ-UHFFFAOYSA-N 459.542 5.313 0 30 JKAC FC(F)(F)c1cc(-n2c(S)nnc2Cc2cccc3ccccc23)cc(C(F)(F)F)c1 42784402 XZBUIARXFNHNTM-UHFFFAOYSA-N 453.411 6.338 0 30 JKAC CCC/C=C/c1c(C(C)C)nc(C(C)C)c([C@H](C)O)c1-c1ccc(F)cc1OCc1ccccc1 95937884 VDZAYKJNNJNHCB-NCSHYYEOSA-N 475.648 8.580 0 30 JKAC COc1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 8636993 UAMQYWDFFFDXSW-GBXCKJPGSA-N 466.368 6.558 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=CC[C@@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 12368794 GYUGTSINMCTVDX-XAVDHBRASA-N 488.756 9.174 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1-c1noc(CS(=O)(=O)c2ccc(Cl)cc2)n1 1042495 QKJFQAICIRGHRG-UHFFFAOYSA-N 484.748 5.634 0 30 JKAC O=C(CSc1ncc(Sc2ncccn2)c(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 2143011 TXAIUAMWBQCANB-UHFFFAOYSA-N 485.421 6.367 0 30 JKAC CCOc1cc(N(CC)CC)ccc1[C@]1(c2c(C)n(CC)c3ccccc23)OC(=O)c2ncccc21 31362434 OIIAWEYLHHHZJC-PMERELPUSA-N 483.612 6.072 0 30 JKAC O=C(ON=C(c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 254740197 NNNJJLNQQUWACO-NHCUHLMSSA-N 499.748 6.376 0 30 JKAC CCOC(=O)c1sc(SCc2ccccc2)c2c1C[C@H](c1ccc(OC)cc1)CC2=O 1038022 PGYOUPRWLLLLFP-SFHVURJKSA-N 452.597 6.138 0 30 JKAC COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 86860259 BTXWOKJOAGWCSN-HOTQINACSA-N 470.738 7.322 0 30 JKAC O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 12368532 LERNINPFJNPJQO-UHFFFAOYSA-N 466.592 6.702 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2Cc2ccco2)cc1 3129606 MVXLFZJXAAYQJJ-UHFFFAOYSA-N 472.441 7.483 0 30 JKAC O=C(c1ncccc1-c1ccc(Br)cc1)c1ncccc1-c1ccc(Br)cc1 38611745 MGVLSTVMENBYCB-UHFFFAOYSA-N 494.186 6.567 0 30 JKAC CC(C)c1cccc2[nH]c(/C=C/[C@H](O)C[C@H](O)CC(=O)OC(C)(C)C)c(-c3ccc(F)cc3)c12 585656259 RCPBQRYMSYMPIT-UQFLNUTESA-N 467.581 5.954 0 30 JKAC CCN(CC)C(=S)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)c(Cl)c1 12339952 JALWHZZRAONAHY-UHFFFAOYSA-N 459.768 5.499 0 30 JKAC CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)O)c1cccc(Br)c1 226780698 XKQLYTGWNRMQOM-QFIPXVFZSA-N 466.331 5.456 0 30 JKAC COc1ccccc1-n1c(SCc2c(C)c(C)c(C)c(C)c2C)nnc1-c1ccccc1Cl 2160797 OLWZQZCTSXLYBI-UHFFFAOYSA-N 478.061 7.431 0 30 JKAC CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC)[C@H](C(=O)O)[N+](C)(C)C 113619418 WCMPUNPNGOPRBH-QOZVIDSESA-O 455.704 5.049 0 30 JKAC Brc1ccc(-c2cccc(Br)c2Br)cc1Br 111361686 GEASNODZMCZDOU-UHFFFAOYSA-N 469.796 6.404 0 30 JKAC COc1ccc2cc(C(=O)[C@H](C)C=NOCc3ccc(Cl)cc3Cl)ccc2c1Br 254309830 IMZCQQOLZCPSHC-CYBMUJFWSA-N 495.200 6.939 0 30 JKAC Cc1noc(C)c1-c1ccc(C[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 1081312257 RXMXTTOBMINUNM-VWLOTQADSA-N 467.521 5.557 0 30 JKAC COC1(OC)C[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 96029159 DGWBEODODXRBHL-JHUJWLLYSA-N 480.686 5.620 0 30 JKAC in-vitro O=C(Nc1ccccc1SCc1noc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1 1046654 IPENORLTQMZNOW-UHFFFAOYSA-N 461.490 6.362 0 30 JKAC FC(F)(F)c1cccnc1N1CCN(c2ccc(NC(=S)Nc3cccc(Cl)c3)cn2)CC1 13469258 HRRRNGJETNGXDD-UHFFFAOYSA-N 492.958 5.284 0 30 JKAC CCn1c(C)c([C@@]2(N(c3ccccc3)c3ccccc3)OC(=O)c3ccccc32)c2ccccc21 31351722 KVDCSHMOMPLXEU-HKBQPEDESA-N 458.561 7.179 0 30 JKAC CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](CC)[C@H](C(=O)O)[N+](C)(C)C 113619419 WCMPUNPNGOPRBH-SHLNHGHNSA-O 455.704 5.049 0 30 JKAC Cc1c(Br)sc2sc(-c3ccnc(SCC(=O)Nc4ccccc4)n3)c(C)c12 2152684 HZOBQWLGJGNKSB-UHFFFAOYSA-N 490.473 6.530 0 30 JKAC CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCc2ccc(Cl)cc2)n1 2155615 IPWDZOOFIQXHGI-UHFFFAOYSA-N 476.117 7.613 0 30 JKAC O=C(c1ccccc1Br)N(Cc1ccc(Br)cc1)c1ccc(F)cc1 12366817 LOPUEUXVXZDOEI-UHFFFAOYSA-N 463.144 6.198 0 30 JKAC Cc1noc(C)c1S(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 1032419 UIBZUOIILGFAOB-UHFFFAOYSA-N 468.482 5.025 0 30 JKAC O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1 4294449 SGDNJQVPUTXLPT-QFIPXVFZSA-N 456.325 6.048 0 30 JKAC FC(F)(F)c1ccc(-c2noc(-c3cc(-c4ccccc4Cl)oc3C(F)(F)F)n2)nc1 12369507 RPVYCVKBRUGXAY-UHFFFAOYSA-N 459.733 6.750 0 30 JKAC FC(F)(F)c1cc(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)cc(C(F)(F)F)c1 2142118 NLAJROWYZQYNAE-UHFFFAOYSA-N 455.383 7.246 0 30 JKAC Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 1046875 DWUFJQYRYPRFLK-UHFFFAOYSA-N 452.388 5.072 0 30 JKAC O=C(CCSCc1ccc(Cl)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20224086 NOETZHXMHYIOGG-UHFFFAOYSA-N 478.367 5.379 0 30 JKAC CC(C)(C)c1ccc(C(=O)Nc2ccccc2SCc2ncc(C(F)(F)F)cc2Cl)cc1 3046167 GXFWESAXNOQAAB-UHFFFAOYSA-N 478.967 7.596 0 30 JKAC CCOC(=O)c1cc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1N1CCCCC1 8628214 FXVUBSDIACREDF-UHFFFAOYSA-N 473.573 6.077 0 30 JKAC C[C@@H](c1ccccc1)c1ccc(N(c2ccc([C@H](C)c3ccccc3)cc2)[C@@H](C)c2ccccc2)cc1 38645572 CJUSADBOQLQVKK-NHKHRBQYSA-N 481.683 9.890 0 30 JKAC N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1C1CCC(O)CC1 198217661 WSMXAUJFLWRPNT-UHFFFAOYSA-N 474.608 6.176 0 30 JKAC COc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254734722 UOJQOEARVSIAAS-FGZHOGPDSA-N 460.788 7.380 0 30 JKAC O=[N+]([O-])c1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254799761 KYNLDMIOJBNKHP-NHCUHLMSSA-N 475.759 7.280 0 30 JKAC O=C1C(=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc2N1c1ccccc1 254842308 CMGPXIFJIKCDPE-UHFFFAOYSA-N 450.247 6.507 0 30 JKAC O=S(=O)(Nc1ccc(Cl)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 2152811 ATXSCTNMZRRSPG-UHFFFAOYSA-N 463.783 5.023 0 30 JKAC O=c1[nH]nc(SCc2cc(Cl)cc(Cl)c2)n1-c1ccc(OCc2ccccc2)cc1 12370055 DQFIIVJGLXLHCK-UHFFFAOYSA-N 458.370 5.739 0 30 JKAC CCN(CC)c1ccc(/N=N/c2c(Br)cc(C)cc2C#N)c(NS(C)(=O)=O)c1 111893661 NEAZAYQFKUEDAZ-GHVJWSGMSA-N 464.389 5.262 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)OCC12COCN1COC2)C(=O)O 111900006 JRAMIYMUAKPWJF-YFDWJFFGSA-N 495.701 6.064 0 30 JKAC c1ccc(CSc2nnc(CCCCCCCCc3nnc(SCc4ccccc4)o3)o2)cc1 12368336 IIDQLODUTZBLMO-UHFFFAOYSA-N 494.686 7.163 0 30 JKAC O=[N+]([O-])c1ccc(CON=C(c2ccc(Br)cc2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254395239 GMRXPKUBGDDUFO-YADHBBJMSA-N 485.765 6.735 0 30 JKAC Cn1c(SCC(=O)c2ccccc2)nnc1-c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1 1047883 OVZCTMRACVYLMF-UHFFFAOYSA-N 463.582 5.139 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCc1c(N(C)C)cccc1N(C)C 1049012 WTCQDEKZEZSYFI-UHFFFAOYSA-N 462.381 5.411 0 30 JKAC Cn1nc(-c2ccc(-c3ccnc(SCC(=O)c4ccccc4)n3)s2)cc1C(F)(F)F 1038690 ZXGVWWMADDVWTF-UHFFFAOYSA-N 460.506 5.599 0 30 JKAC O=C(ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1c(Cl)cccc1Cl 254808517 QVUWKGRGRUSZQE-UHFFFAOYSA-N 494.161 6.408 0 30 JKAC CC(C)(C)c1ccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccco2)cc1 3129564 CPBYBDZEOJEQLJ-UHFFFAOYSA-N 459.659 7.474 0 30 JKAC O=C1N(c2ccc(F)cc2)[C@H](c2ccc(O)cc2)C12CCC(O)(c1ccc(Cl)cc1)CC2 3826072 DPZUDTYEZMUJDW-GMUMFXLYSA-N 451.925 5.721 0 30 JKAC in-vitro Nc1c(-c2n[nH]c(=S)n2-c2ccccc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 8636626 IAJMOWZEKCZJNU-UHFFFAOYSA-N 478.606 6.518 0 30 JKAC Cc1cc([C@@H]2C[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3[C@H]2c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 238808803 BSYCMDBZFGEQLZ-HPOHUGGYSA-N 460.702 8.243 0 30 JKAC O=S(=O)(NN=Cc1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 15923770 HGSHMUAECVJGGR-UHFFFAOYSA-N 494.347 5.372 0 30 JKAC CN(CCOC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)nc2ccccc12 20443506 ZMVOKYPLFQFWKW-UHFFFAOYSA-N 473.373 5.837 0 30 JKAC Cc1ccc2cc(-c3ccc(-c4nc5ccc(C)c(S(=O)(=O)O)c5s4)cc3)ccc2c1N 31350779 YQFLNILRSXUCDC-UHFFFAOYSA-N 460.580 6.229 0 30 JKAC CC(C)(C)c1cc2nc(C(F)(F)F)cc(SCCOC(=O)Nc3cccc(Cl)c3)n2n1 3127440 KCMGLZPIBJKEBV-UHFFFAOYSA-N 472.920 6.040 0 30 JKAC Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(Nc2ccc(Cl)cc2Cl)n1 3467419 BKGZLZJVRDWEFK-UHFFFAOYSA-N 471.196 8.131 0 30 JKAC Clc1ccc(CSc2nc3sccn3c2C=NOCc2ccc(Cl)c(Cl)c2)cc1 254870744 HGQNVNLQBDMOOJ-UHFFFAOYSA-N 482.845 7.199 0 30 JKAC CC1(C)C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 247952289 YOQAQNKGFOLRGT-WALBYAKLSA-N 458.727 6.112 0 30 JKAC endogenous,in-man CC(C)(C)c1cc2nc(C(F)(F)F)cc(SCCOC(=O)c3ccccc3Cl)n2n1 12367299 DCIWLYHDJCXQBG-UHFFFAOYSA-N 457.905 5.648 0 30 JKAC Fc1cccc(Cl)c1CN1CCN(CCCNc2ncnc3scc(-c4ccccc4)c23)CC1 20412764 DGTRBDLFGKYDFC-UHFFFAOYSA-N 496.055 5.771 0 30 JKAC O=c1c2ccccc2c2cc3c(Cl)cc4c(=O)c5ccccc5c5cc6c(Cl)cc1c2c6c3c45 31375178 JZVDCVJKBDSRLT-UHFFFAOYSA-N 475.330 8.100 0 30 JKAC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]43C)[C@@H]2C1 248333773 KLHSKTMVSOWVLD-CZRLMVJRSA-N 472.710 6.204 0 30 JKAC biogenic CC1=C(CC[C@@H]2[C@](C)(O)CC[C@@H]3OC(C)(C)[C@H](O)CC[C@@]32C)C(C)(C)[C@@H]2CC[C@](C)(O)[C@H]2C[C@H]1O 257539857 SERJIGRFXKIBIE-VUDKAVABSA-N 492.741 5.137 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCCOc1ccc(Cl)cc1Cl 3119825 BTYQSQZYPFCQIN-UHFFFAOYSA-N 476.143 6.891 0 30 JKAC CCCNC(=C(C(=O)Nc1cccc(Cl)c1)C(=O)Nc1cccc(Cl)c1)c1ccc(OC)cc1 8636893 OJNIOCAEWKVETQ-UHFFFAOYSA-N 498.410 5.990 0 30 JKAC O=C(ON=Cc1c(-c2ccc(Cl)cc2)nc2sc3c(n12)CCCC3)c1ccc(F)cc1 254364765 PWFADEHWXCRWTR-UHFFFAOYSA-N 453.926 5.925 0 30 JKAC c1ccc2cc(-c3ccc4ccccc4c3[C@H]3CCOCCOCCCOCCO3)ccc2c1 604934442 BMLMXHGEPZIPDK-GDLZYMKVSA-N 456.582 6.561 0 30 JKAC Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3F)nc2C)ccc1OC(C)(C)C(=O)O 1553281 ZUGQWAYOWCBWGM-UHFFFAOYSA-N 499.551 7.119 0 30 JKAC in-man CCOC(=O)c1sc2nc(SCc3ccccc3)nc(-c3ccc(Cl)cc3)c2c1N 8385632 FMCLZUBLTNPTMP-UHFFFAOYSA-N 455.992 6.063 0 30 JKAC COc1cc(CC[C@H](C)NC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1 12366818 ALSLDUPCIVBBOG-INIZCTEOSA-N 472.368 5.972 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N=[S@](C)(=O)c1ccccc1 20442949 XZRJLINLIKCYDO-GDLZYMKVSA-N 468.387 5.128 0 30 JKAC O=C(O)c1ccc2c(c1)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 95630751 QQIQSALOYUIGOH-UHFFFAOYSA-N 483.365 6.337 0 30 JKAC Cc1nn(-c2ccc(Cl)cc2)c(N)c1/N=N/c1cc(Cl)c(S(=O)(=O)O)cc1Cl 111420881 AGMPONTUPMBXEW-QURGRASLSA-N 460.730 5.385 0 30 JKAC CCCCn1c(N=Cc2cccc(Cl)c2Cl)c(C#N)c(-c2ccccc2)c1-c1ccccc1 254757028 TYGNZOPJNGDIDH-UHFFFAOYSA-N 472.419 8.551 0 30 JKAC CC(=O)O[C@]12C[C@H](O)CC[C@]1(C)[C@@H]1CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@H]1C[C@H]2O 2265351835 UWBYRAAUVXABLU-QPQZNLSGSA-N 462.715 6.125 0 30 JKAC C=C1CC[C@@H](OC(=O)CCC)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 33955154 QUUDUVNKJWQDFG-DZNVAQRESA-N 454.739 8.970 0 30 JKAC O=C(C=Cc1ccccc1)Oc1ccc(Sc2ccc(OC(=O)C=Cc3ccccc3)cc2)cc1 2265259419 HRZATAJDHJBETK-UHFFFAOYSA-N 478.569 7.075 0 30 JKAC Cc1cc2c(c(Sc3ccc(Cl)cc3)n1)C(=O)N(SC(Cl)(Cl)Cl)C2=O 3126899 AWMFAKHULPRMGK-UHFFFAOYSA-N 454.187 5.767 0 30 JKAC O=C1C(=Cc2nc3ccccc3c(=O)n2Cc2ccccc2)c2ccccc2N1Cc1ccccc1 16850533 CEOSEFSRTWITAE-UHFFFAOYSA-N 469.544 5.532 0 30 JKAC C1=C[C@@H]2[C@H]3CC[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=C(c1ccccc1)c1ccccc1 215757979 CZXSDGLQGVDPKP-PZAYWHPNSA-N 462.636 8.833 0 30 JKAC C[C@H]1[C@]23CC[C@@H]4[C@@](C)(CC[C@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)[C@H]2CC[C@@]1(O)OC3 257805873 ZXENWDWQTWYUGY-QHYUFYHLSA-N 472.710 6.652 0 30 JKAC biogenic O=S(=O)(C=Cc1ccc(C(F)(F)F)cc1)c1ccc(-c2csc(-c3ccccc3)n2)cc1 2265278892 RPNMXILYMWZFIB-UHFFFAOYSA-N 471.525 6.941 0 30 JKAC Fc1cccc(Cl)c1CON=Cc1c(-c2ccc(Br)cc2)nc2sccn12 254825748 NABYAKOTMQZTBT-UHFFFAOYSA-N 464.747 6.169 0 30 JKAC Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)N(Cc1ccccc1)Cc1cccnc1 1030954 VDRQXWIRCGXBNT-UHFFFAOYSA-N 497.041 5.780 0 30 JKAC CCN(CC)CCN1/C(=C\C=C2\SC(=S)N(CC)C2=O)N(CC)c2cc(Cl)c(Cl)cc21 111424560 BXMQENLBAUPBFK-ZERQYDHYSA-N 499.533 5.587 0 30 JKAC FC(F)(F)c1cc(Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc(C(F)(F)F)c1 12370001 MRECVJSQUKLLJY-UHFFFAOYSA-N 460.399 6.753 0 30 JKAC COc1ccc(Br)cc1[C@H]1SCCN1S(=O)(=O)c1ccc2c3c(cccc13)CC2 38806694 VDWYEVNNIUBSNM-JOCHJYFZSA-N 490.444 5.146 0 30 JKAC C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 95914127 KQTSQSVDAUIWJH-OOPGADJZSA-N 470.694 6.413 0 30 JKAC biogenic,in-vitro FC(F)(F)c1cc(N2N=N[C@@H]3[C@H]4C[C@@H]([C@@H]5CCC[C@H]45)[C@]32N2CCOCC2)cc(C(F)(F)F)c1 247661787 SYYXOZXRKZQNOP-GNVSMLMZSA-N 474.449 5.375 0 30 JKAC CCCCC[C@H]1CC[C@H](c2ccc(C(=O)OC3CCC([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 585139114 ILENYPWJXPDJDM-SNLSGCBCSA-N 480.777 9.863 0 30 JKAC FC(F)(F)c1ccc([C@H]2c3ccsc3CCN2C(=S)Nc2ccccc2C(F)(F)F)cc1 2149060 PJUMVXPFPKATIC-IBGZPJMESA-N 486.506 7.130 0 30 JKAC Cc1nc(SCc2ccc(C(F)(F)F)cc2)n(C)c(=O)c1Oc1cccc(C(F)(F)F)c1 2154425 PYTOCBBYGYQNAZ-UHFFFAOYSA-N 474.426 6.211 0 30 JKAC CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 13990032 NWNDPIIKKFBRCO-UHFFFAOYSA-N 451.013 5.618 0 30 JKAC CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCC)[C@@H]3CCCC[C@@H]3C2(C)C)C(C)(C)[C@@H]2CCCC[C@H]21 263583815 BDGAFIBKBZXYFY-VJLHXPKFSA-N 479.817 8.536 0 30 JKAC O=S(=O)(c1cccc(F)c1)N1CCc2sccc2[C@H]1c1ccc(OC(F)(F)F)cc1 1034687 RXXNJYLMCFRUCQ-LJQANCHMSA-N 457.470 5.122 0 30 JKAC CCC/C=C/c1c(C(C)C)nc(C(C)C)c(C=O)c1-c1ccc(F)cc1OCc1ccccc1 95937872 BYJWMYMACIYVCQ-NTEUORMPSA-N 459.605 8.339 0 30 JKAC S=C(NC1CCCCCCC1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 1048484 LITSMBYDOBUGFG-UHFFFAOYSA-N 465.692 5.468 0 30 JKAC Cc1ccc(OCc2nnc(SCC(=O)c3cccc(Cl)c3)n2-c2ccccc2)c2c1CCC2 8647858 RTDBEBKCODSPPM-UHFFFAOYSA-N 490.028 6.272 0 30 JKAC CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C 33829835 PYXFVCFISTUSOO-WMQFBVARSA-N 460.743 6.501 0 30 JKAC CCOC(=O)c1c(C)csc1NC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C 1026208 WBDVVPRMKMXXNO-UHFFFAOYSA-N 454.335 6.147 0 30 JKAC CC(C)Cc1ccc(C(=O)C[C@H](Sc2ccccc2N)c2ccc(C(F)(F)F)cc2)cc1 3119664 YNPGUFALLUXDFN-VWLOTQADSA-N 457.561 7.593 0 30 JKAC CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 95921456 JDBLGLZAAWCNMD-MRMYXZNTSA-N 492.637 5.749 0 30 JKAC in-vitro C[C@H](Cc1cc(C(=O)O)co1)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 605705617 OLDNIXDHIHDAFA-UBIMFJCVSA-N 464.646 7.251 0 30 JKAC O=C1OC(=Cc2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=C1c1ncc(C(F)(F)F)cc1Cl 2265276529 UZUMZVODRZWTBP-UHFFFAOYSA-N 496.699 7.569 0 30 JKAC O=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1nc(-c2ccc3c(c2)OCCCO3)cs1 1047014 KEGJXASRDPWPLZ-UHFFFAOYSA-N 469.506 5.105 0 30 JKAC COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)[C@H](C)c1ccc(CC(C)C)cc1 34001443 VINRSRALGHVXRS-YNEJIKTKSA-N 499.560 5.148 0 30 JKAC CCCCOc1cc(I)c(OCCCC)cc1I 44670744 FHMRMGMYXRBOHP-UHFFFAOYSA-N 474.120 5.254 0 30 JKAC in-vitro CCOC(=O)c1cnc2c(S(=O)(=O)C(C)C)csc2c1Sc1ccc(Cl)cc1 1037687 VODOFGIIPBZBJY-UHFFFAOYSA-N 456.010 5.460 0 30 JKAC Nc1ccccc1S[C@H]1CC(=O)N(c2ccccc2Oc2ccc(Cl)cc2Cl)C1=O 1045968 VLCTYSRCOAENMW-FQEVSTJZSA-N 459.354 5.792 0 30 JKAC CC(C)(C)SCCNc1nc(Oc2ccc(Cl)cc2)nc(Oc2ccc(Cl)cc2)n1 2162754 ZSSQKWNAQKZVBD-UHFFFAOYSA-N 465.406 6.707 0 30 JKAC O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21 8636832 LDEFGTMUIBOFDM-UHFFFAOYSA-N 498.658 6.917 0 30 JKAC CC1(C)CCC(C)(C)c2cc(-c3csc(COc4ccc(C5SCCS5)cc4)n3)ccc21 12369487 RWBXEPOPZKTVLL-UHFFFAOYSA-N 481.752 8.217 0 30 JKAC CCCCc1nc2cc(NC(=O)OC(C)(C)C)c(C)nc2n1Cc1ccc(Br)cc1 13502033 LGGDPFCSAVRUHS-UHFFFAOYSA-N 473.415 6.240 0 30 JKAC O=C(OC1CCCCC1)Sc1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2s1 38648060 WKRUUBJGVXQZJR-UHFFFAOYSA-N 483.036 6.312 0 30 JKAC Cc1[nH]c2ccccc2c1SCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 1039377 HMWXSNJTUVOVPL-UHFFFAOYSA-N 458.012 5.281 0 30 JKAC CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@@H](C)/C=C/[C@H](C)C(C)C)C3=C[C@@H](O)[C@@H]2C1 97977286 MBPKARFFYJNCOB-OFSFJNPVSA-N 456.711 6.952 0 30 JKAC in-vitro COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@@H]1C(=O)O 604977500 ZBOYJODMIAUJHH-AREMUKBSSA-N 475.585 5.697 0 30 JKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](Sc1ccccn1)c1ccccc1 8648810 JCLPCQTUUSVALA-SFHVURJKSA-N 456.411 6.591 0 30 JKAC O=C(ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1cccc(C(F)(F)F)c1 254792233 YTMKOPBXGSYMLV-UHFFFAOYSA-N 493.268 6.120 0 30 JKAC CCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118916564 KXWDMNPRHKRGKB-QDOPHRPOSA-N 498.836 9.910 0 30 JKAC CCCCCCCCCCOC(=O)[C@@H]1CC[C@H](C(=O)OCCCCCCCC)[C@H](C(=O)O)C1 267324764 BHZSYHCAOGRRCX-TZRRMPRUSA-N 468.675 6.691 0 30 JKAC CC[C@H](Sc1nnc2[nH]c3ccccc3c2n1)C(=O)N1c2ccccc2Sc2ccccc21 98023179 RRGKMTROYGOATJ-IBGZPJMESA-N 469.595 6.206 0 30 JKAC CCOC(=O)c1c(Nc2c(C)cccc2C)sc(C(=O)c2ccc(Br)cc2)c1N 8628160 NWWVRWHTBGSMCT-UHFFFAOYSA-N 473.392 5.861 0 30 JKAC COc1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2CCOC(=O)Nc2ccc(Cl)cc2)cc1 8648240 GLTRLFFUVCVLBQ-RSXGOPAZSA-N 475.976 5.921 0 30 JKAC COc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1OCc1ccccc1 8648713 KIGVMFQGGUAHEM-OOWIMERYSA-N 477.629 7.804 0 30 JKAC FC(F)(F)c1cc(SCc2cc(Br)cc(Br)c2)cc(C(F)(F)F)c1 12340294 JLORIRQODRNCRY-UHFFFAOYSA-N 494.092 7.542 0 30 JKAC C1CO[C@@H]2C[C@@H]3CCCC[C@@H]3C[C@@H]2OCCOCCO[C@@H]2C[C@@H]3CCCC[C@H]3C[C@H]2OC1 96327381 GOHXNABTQMLEDU-CLJHMYPUSA-N 450.660 5.148 0 30 JKAC O=[N+]([O-])c1ccc(CON=C(c2ccc(Br)cc2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254395238 GMRXPKUBGDDUFO-VXKWHMMOSA-N 485.765 6.735 0 30 JKAC Cn1ccnc1Sc1cnc(SCC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 1047950 FHNVHELENSJDAH-UHFFFAOYSA-N 452.992 5.657 0 30 JKAC O=S(=O)(Oc1c(Cl)cccc1Cl)c1cc(Br)c(Br)s1 2144460 WREYLXPEKVRSKP-UHFFFAOYSA-N 466.987 5.348 0 30 JKAC O=C(ON=C(c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1)c1ccccc1 254735843 ZHYQKTKADZNEFS-LEWJYISDSA-N 454.751 6.467 0 30 JKAC O=C(CC=NOCc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 254834563 LJGLVBKJLGTYLN-UHFFFAOYSA-N 497.205 7.655 0 30 JKAC O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 18119628 OJNKPMOHFZQGMQ-UHFFFAOYSA-N 470.495 5.424 0 30 JKAC Clc1cccc(Cl)c1C=Cc1nc2ccc(Oc3ccccc3)cc2c2c1CCS2 2265278979 NZKOOEHHZAJKKE-UHFFFAOYSA-N 450.390 8.153 0 30 JKAC C[C@@H](CCOC(=O)c1ccc(C(=O)O)c(C(=O)OCC[C@H](C)CC(C)(C)C)c1)CC(C)(C)C 141886765 UVCOMTGXTJUYFT-OALUTQOASA-N 462.627 6.623 0 30 JKAC COc1ccc(C(=NOC(=O)c2ccc(Cl)c(Cl)c2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254835230 CEHTXRPGMGOWEF-PMACEKPBSA-N 474.771 7.020 0 30 JKAC c1ccc(P(C2C3CC4CC(C3)CC2C4)C2C3CC4CC(C3)CC2C4)c(N2CCOCC2)c1 1857524165 ATMUKKPGGJRNCY-UHFFFAOYSA-N 463.646 6.280 0 30 JKAC O=S(=O)(c1ccc(Cl)cc1)c1ccc(C=NOCc2ccc(Cl)cc2Cl)cn1 254894006 GVPJFOCOURDYJW-UHFFFAOYSA-N 455.750 5.425 0 30 JKAC CCOC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Oc1cncc(Cl)c1 1031448 ATATWYPMZHQPEU-UHFFFAOYSA-N 467.330 5.158 0 30 JKAC O=C(NN=Cc1ccccc1Oc1ccccc1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 254735548 KYPVXYPSJVCWGM-UHFFFAOYSA-N 491.374 7.129 0 30 JKAC CCCCCCCCCCOC(=O)[C@@H]1CC[C@@H](C(=O)OCCCCCCCC)[C@H](C(=O)O)C1 267324766 BHZSYHCAOGRRCX-WXFUMESZSA-N 468.675 6.691 0 30 JKAC O=S(=O)(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)c1ccc(-c2ccccn2)s1 1033959 GEKHKTBQUKVFNG-UHFFFAOYSA-N 495.973 5.395 0 30 JKAC O=C(c1ccc(C(F)(F)F)cc1)N1CCc2sccc2[C@@H]1c1ccc(C(F)(F)F)cc1 2148662 DKWTXYZPUCWTKU-IBGZPJMESA-N 455.423 6.574 0 30 JKAC Cc1ccc(S(=O)(=O)NN=Cc2cn(-c3ccccc3)nc2-c2ccc(-c3ccccc3)cc2)cc1 8762558 WHPZSNKZTWAFHR-UHFFFAOYSA-N 492.604 5.827 0 30 JKAC O=[N+]([O-])c1cccc(CSC2=Nc3ccccc3C2=NNc2c(Cl)cc(Cl)cc2Cl)c1 254497761 OMSKXMIDKWGZPZ-UHFFFAOYSA-N 491.787 7.348 0 30 JKAC Cc1c(C)c(C)c(C(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)c(C)c1C 3161660 DSVWPYZKRURAJQ-UHFFFAOYSA-N 462.014 7.580 0 30 JKAC C=CC(=O)O[C@@H](C)COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)OC(=O)C=C)c(C)c2)cc1C 31362455 HQKHHXPFUXAMQX-SZPZYZBQSA-N 480.601 5.622 0 30 JKAC Cc1ccn2c(C(CSc3ccc(Cl)cc3)=NOCc3ccc(Cl)cc3)c(C)nc2c1 254763393 IUGWTMNJICRQFJ-UHFFFAOYSA-N 470.425 6.971 0 30 JKAC Cc1ccc(C2=N[C@@H](CC(=O)Nc3ccc(O)cc3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1 575319696 GUBCZHNHPIVVCC-NRFANRHFSA-N 471.586 5.189 0 30 JKAC COc1cccc(NC(=O)C(C(=O)Nc2cccc(OC)c2Cl)c2ccccc2)c1Cl 2552115 SCGSJNZVAGPQOT-UHFFFAOYSA-N 459.329 5.372 0 30 JKAC CCOc1cc(C(C)(C)C)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1 98088347 OOVOROVEJRZNDO-FQLXRVMXSA-N 495.494 7.870 0 30 JKAC CCCCCCCCCCOC(=O)[C@@H]1CC[C@H](C(=O)OCCCCCCCC)[C@@H](C(=O)O)C1 238790639 BHZSYHCAOGRRCX-SGNDLWITSA-N 468.675 6.691 0 30 JKAC Cc1nc(-c2ccccn2)nc(NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl 20412737 NKOKQUJHLXEFFS-UHFFFAOYSA-N 483.325 5.649 0 30 JKAC COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](NCCCCCCN3C(=O)CCC3=O)CC[C@H]12 247920936 CJHWFIUASFBCKN-FSJVOCHISA-N 466.666 5.219 0 30 JKAC COc1ccccc1N=c1oc2ccccc2cc1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 254394390 RHIQUODZIINWEX-UHFFFAOYSA-N 486.531 6.469 0 30 JKAC COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2csc3ccccc23)cc1 19318812 LVJKAVSZGIYTFE-UHFFFAOYSA-N 458.627 6.325 0 30 JKAC Cc1cc(NC(=O)Nc2ccc(Oc3ncnc4cc(Cl)ccc34)nc2)c(C(F)(F)F)o1 1033965 MALNQAQOLYJEIO-UHFFFAOYSA-N 463.803 6.035 0 30 JKAC CCCCn1c(CSCc2ccc(Cl)cc2)cn(-c2nnc(C(C)(C)C)s2)c1=O 2153128 DEMYHXHNAMEIDW-UHFFFAOYSA-N 451.061 5.675 0 30 JKAC Cc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1 3119667 GPRHJQKKIGCRKW-UHFFFAOYSA-N 467.365 6.504 0 30 JKAC O=C1OC(c2ccc(C3=N/C(=C/c4ccc(Cl)cc4)C(=O)O3)cc2)=N/C1=C/c1ccc(Cl)cc1 38642609 NKZVURJGEMOKSH-JFMUQQRKSA-N 489.314 5.682 0 30 JKAC O=C(O)c1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 1032675 FTXDEPFJUKFUNX-UHFFFAOYSA-N 457.433 5.570 0 30 JKAC O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 8618184 SYAZJXWQNLRWFJ-UHFFFAOYSA-N 450.848 5.141 0 30 JKAC COC(=O)[C@]12CCC(C)(C)C=C1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 138697098 RGKMKULXFZOUPF-XRGYSQAUSA-N 468.722 7.530 0 30 JKAC CCN(CCOS(=O)(=O)OC(C)(C)C)c1ccc(/N=N/c2cc(Cl)ccc2C#N)c(C)c1 223649408 KFYHICPKTIRTAW-OCEACIFDSA-N 479.002 5.838 0 30 JKAC Cc1cc(F)ccc1NC(=O)c1c(-c2c(C)nn(C)c2Oc2ccc(Cl)cc2)noc1C 1616057356 AUKVUKMYRZJCQR-UHFFFAOYSA-N 454.889 5.837 0 30 JKAC Cc1cc(C)c2c(n1)sc1c(Sc3nnc(-c4ccncc4)n3Cc3ccccc3)ncnc12 1035462 ALPBCYWSVOIFIQ-UHFFFAOYSA-N 481.610 5.709 0 30 JKAC CC(C)(C)c1ccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccccc2Cl)cc1 3129565 XFRBWTOBSHQXOE-UHFFFAOYSA-N 468.453 7.831 0 30 JKAC CCCCCC[C@H](CCCCCCCCCCC(=O)OC[C@@H](CC)CCCC)OC(C)=O 33605123 DDGZCTKMHAYRKN-RRPNLBNLSA-N 454.736 8.549 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O[C@H]1CCC[C@H](C)C1)C(=O)O 111849847 GTHLUNAAZNFADC-XRHZGITLSA-N 464.731 8.627 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O[C@H]1C[C@H](C)CC(C)(C)C1)C(=O)O 111849865 FCTHZVMNDWBLEO-UVCYPGPSSA-N 492.785 9.263 0 30 JKAC O=S(=O)(c1cc(Cl)ccc1Cl)N1CCC(C(c2ccccc2)c2ccccc2)CC1 2152432 VOVYQCGZFQMUAO-UHFFFAOYSA-N 460.426 6.226 0 30 JKAC Cc1nc(-c2ccc(Cl)cc2)sc1-c1ccnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1 12340381 IRSNGQWPRCJFCG-UHFFFAOYSA-N 497.001 5.688 0 30 JKAC O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1 20443569 VMDRBTYBMLRJER-UHFFFAOYSA-N 484.400 5.506 0 30 JKAC CCCCCC[C@H](CCC)COC(=O)c1ccccc1C(=O)OC[C@H](CCC)CCCCCC 33609382 OZOBAHCROJBFKA-WMPKNSHKSA-N 474.726 8.774 0 30 JKAC C[C@H](CCc1ccc(O)c(C(C)(C)c2cc(CC[C@@H](C)CC(C)(C)C)ccc2O)c1)CC(C)(C)C 38642584 AEDJBDRIBQPIFS-DNQXCXABSA-N 480.777 9.434 0 30 JKAC Cc1onc(-c2ccccc2Br)c1C(=O)NC(=S)Nc1ccc2ccccc2c1 1045059 FCTHRVBSUZPLFC-UHFFFAOYSA-N 466.360 5.693 0 30 JKAC Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Nc1ccc(F)cc1F 1029447 YDMCNKUCKHWGIM-UHFFFAOYSA-N 475.215 5.791 0 30 JKAC O=c1ccn(-c2ccc(F)cc2)nc1-c1ccnc(SCc2ccc(C(F)(F)F)cc2)n1 1047653 IMICECMKTHGHHO-UHFFFAOYSA-N 458.440 5.140 0 30 JKAC O=c1[nH]nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(OCc2ccccc2)cc1 12370054 WTFPFAYMYHVZMI-UHFFFAOYSA-N 457.477 5.451 0 30 JKAC CCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCC)C(=O)O 111891029 FYYGCTQPBDNICZ-WJOKGBTCSA-N 480.862 11.650 0 30 JKAC O=C(NCc1csc2ccc(Cl)cc12)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 12340458 BLWDJYZVQQIXHR-UHFFFAOYSA-N 470.299 7.417 0 30 JKAC COc1cc2c3c(c1O)-c1cc(N(Cc4ccccc4)Cc4ccccc4)ccc1C[C@@H]3N(C)CC2 14827592 RILSEMQQYBRWTN-NDEPHWFRSA-N 476.620 6.360 0 30 JKAC biogenic CC(C)(CC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1)Sc1ccc(Cl)cc1 20432073 SVEZMSLQKVWMJH-UHFFFAOYSA-N 457.949 5.363 0 30 JKAC CCCCCCCCCCCCS/C(=N\c1cccnc1)SCc1ccc(Cl)cc1 141853321 KNVLRWVBMPFZSQ-AZPGRJICSA-N 463.156 9.310 0 30 JKAC CCOC(=O)C1CCN(c2ccccc2[C@@H]2Nc3ccccc3-c3nc4ccccc4n32)CC1 8622529 LWGJHSIQEHBBKC-HHHXNRCGSA-N 452.558 5.455 0 30 JKAC Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(SCc2ccc(Cl)cc2)n1 2151043 VIPASPJBUXYZHO-UHFFFAOYSA-N 474.438 7.087 0 30 JKAC CSc1sc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)c2c1C=CCC2 1038417 QPPVRPIBKTVDHD-UHFFFAOYSA-N 463.053 5.609 0 30 JKAC COc1ccc2cc(C(=O)[C@@H](C)C=NOCc3c(Cl)cccc3Cl)ccc2c1Br 254400178 LBCQPLNIRIWKRJ-ZDUSSCGKSA-N 495.200 6.939 0 30 JKAC C1=C[C@H]2[C@H]3CC[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=C(c1ccccc1)c1ccccc1 215758033 CZXSDGLQGVDPKP-LQFIONOWSA-N 462.636 8.833 0 30 JKAC CC(C)c1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(C(C)C)cc3)C2O)cc1 2265279622 JBRSKCVIBUOUOV-UHFFFAOYSA-N 451.654 7.277 0 30 JKAC COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc(Cl)cc1Cl 12339316 ASMATVQEFRJTGF-UHFFFAOYSA-N 472.539 5.933 0 30 JKAC O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)Cl 111409499 LBWRYZYPHNSXRY-VKHMYHEASA-N 480.526 5.350 0 30 JKAC COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1 3078920 INDUBZBNRGCVBU-UHFFFAOYSA-N 493.831 6.121 0 30 JKAC CCOC(=O)C1=CNCC(C)(C)c2c1[nH]c1ccc(N(Cc3ccccc3)Cc3ccccc3)cc21 95938038 AAYOSEQMJNCVQX-UHFFFAOYSA-N 479.624 6.160 0 30 JKAC COc1cc(C(F)(F)F)nc2ccc(C)c(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c12 1039762 QNMOJNBDLDIMTF-UHFFFAOYSA-N 459.346 6.113 0 30 JKAC O=C(OCc1ccc(Cl)cc1)c1cnc(Nc2cccc(C(F)(F)F)c2)nc1C(F)(F)F 8628168 ZKYOWZNKQLYGIE-UHFFFAOYSA-N 475.776 6.268 0 30 JKAC O=C1C(=NNc2ccc(Br)cc2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 254797236 CWZHWDKYSPEGGD-UHFFFAOYSA-N 474.280 5.831 0 30 JKAC Cc1ccc(C(=O)C2CCN(C(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1 1046445 XDXIBYFRASUVFP-UHFFFAOYSA-N 474.470 6.324 0 30 JKAC COc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2CCOC(=O)Nc2ccc(Cl)cc2)cc1 13468804 GLTRLFFUVCVLBQ-AHWVRZQESA-N 475.976 5.921 0 30 JKAC CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccccc4[n+]3CC)CCC2)Sc2ccccc21 39440184 YWMKLQIUJCCSOD-UHFFFAOYSA-N 457.688 7.732 0 30 JKAC CC1=C(CC[C@@H]2[C@](C)(O)CC[C@@H]3OC(C)(C)[C@H](O)CC[C@@]32C)C(C)(C)[C@@H]2CC[C@](C)(O)[C@H]2C[C@@H]1O 257539855 SERJIGRFXKIBIE-QXGIOHPJSA-N 492.741 5.137 0 30 JKAC O=C(Nc1ccc(Br)c(C(F)(F)F)c1)C1CCN(c2nccc(C(F)(F)F)n2)CC1 12340414 XLZIKAICEAEXCJ-UHFFFAOYSA-N 497.237 5.132 0 30 JKAC FC(F)(F)c1ccc(N=Nc2cnc(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 254699649 KSDGWWACSXDIHL-UHFFFAOYSA-N 483.291 8.007 0 30 JKAC O=C(N[C@@H](CSCc1cccc2cccnc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 301364322 RIRJEFBSBILBIF-VWLOTQADSA-N 484.577 5.460 0 30 JKAC COc1ccccc1C=C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 2265279287 DVPNBYJKOWRTEU-UHFFFAOYSA-N 488.631 6.170 0 30 JKAC Nc1ccccc1S[C@@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 3135231 WUGGUONGQLCTJD-LJQANCHMSA-N 470.438 6.779 0 30 JKAC CCOC(=O)C[C@H]1Sc2ccccc2N=C1SCC(=O)Nc1ccc(Cl)cc1Cl 1039126 IVAIBEHQFHHDAT-QGZVFWFLSA-N 469.415 5.823 0 30 JKAC CC(C)[Si](OCc1ccc([C@@H](CNC(=O)OC(C)(C)C)C(=O)O)cc1)(C(C)C)C(C)C 200445808 ACVPAFMMIVZKMX-OAQYLSRUSA-N 451.680 6.072 0 30 JKAC Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2Cl)c1SCc1ccccc1Cl 254747004 OQOHQEKEDCTRRA-UHFFFAOYSA-N 488.318 6.229 0 30 JKAC CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC[C@@]2(Cl)C1 253497704 HNIYSGXUFDDONC-HKPSZZMVSA-N 465.162 8.401 0 30 JKAC O=C(ON=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21)c1ccc(Cl)cc1 254879701 MFUPBQNBASNORU-UHFFFAOYSA-N 459.716 5.755 0 30 JKAC COc1ccc(Oc2cccc(Cl)c2CNC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 12340489 SOGXYMOVXABSPT-UHFFFAOYSA-N 488.971 7.042 0 30 JKAC O=C(Nc1ccccc1C(F)(F)F)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1 1023391 QBJYXCFLSRSZFF-UHFFFAOYSA-N 454.905 5.713 0 30 JKAC O=C(Nc1ccccc1)Nc1nccc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1 1024274 WYMPVYOKPMJWMI-UHFFFAOYSA-N 486.372 5.670 0 30 JKAC O=C(C(=Cc1cccs1)c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 2265279368 IQRIJCMDOZYGEE-UHFFFAOYSA-N 477.939 5.705 0 30 JKAC Clc1cccc(Cl)c1CSc1ccnc(SCc2c(Cl)cccc2Cl)n1 8636890 NWTSDKJFHGZFCZ-UHFFFAOYSA-N 462.254 7.675 0 30 JKAC O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(-c2cc(C(F)(F)F)on2)s1 1034290 NJPUGTGMZPYGPF-UHFFFAOYSA-N 457.499 5.213 0 30 JKAC Cc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc12 2148430 GTDBXIBKBSWOTN-UHFFFAOYSA-N 458.894 5.252 0 30 JKAC CC(C)c1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3129596 RRSOUDOMULUULM-UHFFFAOYSA-N 476.089 8.301 0 30 JKAC O=C(Nc1cccc(Cl)c1)Nc1ccccc1SCc1ncc(C(F)(F)F)cc1Cl 3467390 KQGWQAJMZJIRQH-UHFFFAOYSA-N 472.319 7.344 0 30 JKAC CC(=O)O[C@]12C[C@@H](O)CC[C@]1(C)[C@@H]1CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]1C[C@H]2O 2265351836 UWBYRAAUVXABLU-TZEREGESSA-N 462.715 6.125 0 30 JKAC CCOC(=O)C=C(CCC=C(C)CCC=C(C)CCC=C(C)C)OP(=O)(OCC)OCC 2265318774 NUGFSECZJBXADK-UHFFFAOYSA-N 470.587 7.831 0 30 JKAC CSc1sc(C(=O)Nc2cccc(C(F)(F)F)c2)c2c1S(=O)(=O)N(C)c1ccccc1-2 1038130 MUWWWLYLJBRFOX-UHFFFAOYSA-N 484.546 5.547 0 30 JKAC O=C(NC(=O)c1ccccc1Oc1ccc(Cl)cc1Cl)Nc1cc(Cl)cc(Cl)c1 3170921 GQIODIIJEZGWCT-UHFFFAOYSA-N 470.139 7.054 0 30 JKAC COC(=O)c1sc(Br)c(Br)c1OC(=O)c1ccc(Cl)cc1Cl 1026598 QFAROEURMQHUTI-UHFFFAOYSA-N 488.968 5.586 0 30 JKAC O=C(NN=Cc1cccc(Br)c1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 254739884 AYZDVDKBPZXFMC-UHFFFAOYSA-N 478.173 6.099 0 30 JKAC CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=C[C@@H](O)[C@H]2C1 97977283 MBPKARFFYJNCOB-GDWIPRDXSA-N 456.711 6.952 0 30 JKAC in-vitro Cc1nnc(SCc2ccc(Cl)cc2)nc1C=CNOCc1cccc(Cl)c1Cl 2265278865 IZLXKRYSIRQPJF-UHFFFAOYSA-N 467.809 6.125 0 30 JKAC Fc1cccc(Cl)c1CON=C(c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1 263627049 PFLJUXYOITWYHT-OALUTQOASA-N 493.203 7.620 0 30 JKAC C=CC(=O)O[C@H](C)COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)OC(=O)C=C)c(C)c2)cc1C 31362457 HQKHHXPFUXAMQX-FGZHOGPDSA-N 480.601 5.622 0 30 JKAC Cc1ccc2cc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2n1 303794911 XFWIFTLRZYWYGW-AREMUKBSSA-N 452.510 5.078 0 30 JKAC Cc1cccc(Br)c1[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 616573615 ZMNWNOULKOHBPA-JOCHJYFZSA-N 466.331 5.422 0 30 JKAC O=C(NCc1ccccn1)c1ccccc1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1040865 IBFQQFHBPJSPMQ-UHFFFAOYSA-N 452.354 5.280 0 30 JKAC CC(C)(C)C1=NN(c2ccccc2)C(=O)C1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 34856618 WDZLPGMFOFJOGH-UHFFFAOYSA-N 455.514 6.006 0 30 JKAC C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 257418238 FPMQKXQOBKDVHF-ZUIWDCCWSA-N 474.726 5.680 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)o2)cc1 2163082 NWRPBSSZGVEOME-UHFFFAOYSA-N 467.978 6.155 0 30 JKAC CC(C)=CCC[C@]1(C)C=Cc2c(O)ccc(-c3oc4cc(O)cc(O)c4c(=O)c3CC=C(C)C)c2O1 14690591 JDZJUEFVZGTGIJ-SSEXGKCCSA-N 488.580 6.996 0 30 JKAC biogenic CC(C)=CCC[C@]1(C)CC[C@H](O)C(C)=C1CC[C@@H]1[C@](C)(O)CC[C@@H]2OC(C)(C)[C@H](O)CC[C@@]21C 255987149 MDMVCICLFMAHFF-PCORBNLGSA-N 476.742 6.476 0 30 JKAC O=C(O)C[C@@H](CC(=O)Nc1ccc(I)cc1F)c1ccc(C(F)(F)F)cc1 8648708 PXILNSZLMAZSLB-LLVKDONJSA-N 495.210 5.036 0 30 JKAC COc1cccc2c1[nH]c1c(CC[C@@H](OC)C(=O)c3nccc4c3[nH]c3ccccc34)ncc(OC)c12 14655507 FNSOWPJAPJEOEO-JOCHJYFZSA-N 494.551 5.593 0 30 JKAC biogenic O=C(CC=NOCc1c(Cl)cccc1Cl)c1cccc(OCc2ccc(Cl)cc2Cl)c1 254402800 KIQMTNZONAIWHL-UHFFFAOYSA-N 497.205 7.655 0 30 JKAC CC(C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)c1ccccc1S(=O)(=O)O 256113318 YAEVPZJCSWZGTG-RMIXPHLWSA-N 494.826 9.240 0 30 JKAC Cc1ccc(OC(C)(C)C(=O)Nc2ccc(Sc3cc(Cl)ccc3Cl)nc2)c2c1CCC2 8626812 VBUKNDPEGWDADG-UHFFFAOYSA-N 487.452 7.133 0 30 JKAC CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 116930435 QGWDYPREORDRIT-JFPHXXCYSA-N 468.678 6.621 0 30 JKAC CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 263589073 CZCROZIJKBXZDP-AYSCRKCJSA-N 456.667 6.285 0 30 JKAC O=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1 2151904 FLFANMOYEGMZFK-UHFFFAOYSA-N 452.203 5.510 0 30 JKAC CN(C)C=C(c1cnc(SCc2c(Cl)cccc2Cl)n1C)S(=O)(=O)c1ccccc1 20404891 XUYCSWUVZOJQOU-UHFFFAOYSA-N 482.458 5.353 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O[C@H]1C[C@@H](C)CC(C)(C)C1)C(=O)O 238790159 FCTHZVMNDWBLEO-BIDRTMDMSA-N 492.785 9.263 0 30 JKAC C1CO[C@@H]2C[C@@H]3CCCC[C@@H]3C[C@@H]2OCCOCCO[C@@H]2C[C@@H]3CCCC[C@@H]3C[C@H]2OC1 263583961 GOHXNABTQMLEDU-YDZPJYLRSA-N 450.660 5.148 0 30 JKAC COC(=O)c1sc(SCCOC(=O)c2cccc(C(F)(F)F)c2)c2c1CC(C)(C)CC2=O 2153745 HBUOKSQHRCQBBB-UHFFFAOYSA-N 486.533 5.658 0 30 JKAC O=C(Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1)c1cccc(OC(F)(F)F)c1 12369293 MCKZFHQQPWWYKT-UHFFFAOYSA-N 498.551 7.535 0 30 JKAC Cc1ccc(Nc2cc(Br)c3nc(-c4ccccc4)nc4c3c2C(=O)c2ccccc2-4)cc1 135862447 KJOUJMUHDGAICT-UHFFFAOYSA-N 492.376 7.323 0 30 JKAC COc1ccc2cc(C(=O)[C@H](C)C=NOCc3c(Cl)cccc3Cl)ccc2c1Br 254400175 LBCQPLNIRIWKRJ-CYBMUJFWSA-N 495.200 6.939 0 30 JKAC Cc1ccc(C(=O)ON=C(c2ccc(Br)cc2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254622570 AOMRXCRQHNMSFF-VXKWHMMOSA-N 468.778 6.776 0 30 JKAC COc1ccc(N=c2oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 254842787 XUXGOSVPXXURHE-UHFFFAOYSA-N 486.531 6.469 0 30 JKAC CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C(C)C)CC[C@]4(CO)CC[C@]23C)C1(C)C 2265347478 SLRBYODRYQACJY-VFUWXHBOSA-N 486.781 7.648 0 30 JKAC O=C(CSCc1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 2141999 RLFXDMJCWBPRLG-UHFFFAOYSA-N 486.247 7.995 0 30 JKAC Clc1cc(Cl)cc(OCc2nc(-c3cc(-c4ccc(Cl)c(Cl)c4)no3)cs2)c1 2142124 UMWLMMITFXRUIS-UHFFFAOYSA-N 472.180 7.658 0 30 JKAC Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1 1043864 IKCUNGIFVNAWRQ-UHFFFAOYSA-N 479.442 5.316 0 30 JKAC CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 95921614 BASWQXQKSOBXQO-RQKPWJHBSA-N 494.653 5.213 0 30 JKAC O=C(ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc(Cl)cc1 254490478 YRZPHIGKKSSGKQ-UHFFFAOYSA-N 459.716 5.755 0 30 JKAC Nc1ccc(C(O)(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)cc1 31362337 QRFCCCIWAVNXSF-UHFFFAOYSA-N 457.577 7.040 0 30 JKAC Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4Sc4ccc(Cl)cc4)cc3)sc2c1 8618287 DZWVORSNFMAGTC-UHFFFAOYSA-N 488.037 7.724 0 30 JKAC CN(Cc1ccccc1)N1C(=O)[C@@](CCCN2CCCCC2)(c2ccccc2)c2ccccc21 2009985 BYHIAFHDNLSFKH-PMERELPUSA-N 453.630 5.632 0 30 JKAC O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1cccnc1N1CCC(C(F)(F)F)CC1 12369899 SBFYWSQIAQBDJL-UHFFFAOYSA-N 464.435 6.116 0 30 JKAC Cc1ccc2nc(NC(=O)CSc3cc4c(c(=O)n3Cc3ccccc3)SCC4)sc2c1 575440561 RKTKOUZRLQVKLS-UHFFFAOYSA-N 479.652 5.194 0 30 JKAC O=C(NC(=O)c1c(F)cccc1Cl)Nc1ccccc1Oc1ccc(Cl)cc1Cl 2161658 YDPYKCIWBBSLRG-UHFFFAOYSA-N 453.684 6.540 0 30 JKAC CS(=O)(=O)N(Cl)c1c(Oc2ccc(Cl)cc2Cl)cc(Cl)c(Cl)c1Cl 141742511 PVDDZNWMVPGQLE-UHFFFAOYSA-N 469.988 6.666 0 30 JKAC CC1=C(CC[C@@H]2[C@](C)(O)CC[C@@H]3OC(C)(C)[C@H](O)CC[C@@]32C)C(C)(C)[C@@H]2CC[C@](C)(O)[C@@H]2C[C@H]1O 257539856 SERJIGRFXKIBIE-RZUYBTNNSA-N 492.741 5.137 0 30 JKAC COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1C 1039689 FXVGCDWAKUCZHC-UHFFFAOYSA-N 455.479 5.330 0 30 JKAC C[C@]12CC[C@H]3[C@@H]([C@H](C(=O)OC4CCCC4)CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21CCC(=O)O1 13466986 BNZWYVIOOGYHBQ-NCBHTBETSA-N 454.607 5.306 0 30 JKAC CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 34551448 IPVNPUHVCZJVOI-VJSFXXLFSA-N 494.782 7.852 0 30 JKAC Cc1nn(S(=O)(=O)c2ccccc2Cl)c(C)c1Cc1csc2ccc(Cl)cc12 1040609 WYEYQRJTUKTMRV-UHFFFAOYSA-N 451.400 5.849 0 30 JKAC Cc1csc2sc(-c3ccnc(SCC(=O)c4ccc(Cl)cc4Cl)n3)c(C)c12 2152615 URZOPUVJQRERTM-UHFFFAOYSA-N 465.452 7.318 0 30 JKAC O=C(CSc1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(=O)NCc1cccs1 3137934 SUHFLWGSRQYYBH-UHFFFAOYSA-N 451.400 5.716 0 30 JKAC O=S(=O)(C1=C[C@@]23CCC[C@@]2(C=C(S(=O)(=O)c2ccc(Cl)cc2)C3)C1)c1ccc(Cl)cc1 8647978 FJGHCDBSJZVGMC-PKTZIBPZSA-N 495.449 5.973 0 30 JKAC Cc1c(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)sc2cc(C(C)(C)C)sc12 12340341 XSSUWCXFGISUMN-UHFFFAOYSA-N 490.494 8.323 0 30 JKAC CC(C)(C)c1ccc(NC(=O)N=S2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 20443203 RFGBJUTZRFTYPL-UHFFFAOYSA-N 472.964 5.905 0 30 JKAC CCOC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC(=O)[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)OC)[C@@H]3CC[C@@H]2C1 136713863 IIKAPKMDLLYVKL-XBBAIHCVSA-N 476.654 5.955 0 30 JKAC CCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21 39440187 DFILTBLQJJTBEV-UHFFFAOYSA-N 478.106 7.909 0 30 JKAC O=C(N[C@H](CCc1cccc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749108 MTAPSYJBXWXRTR-HSZRJFAPSA-N 480.358 5.374 0 30 JKAC CS(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl 100042144 BTZOVCIQOYJYTJ-UHFFFAOYSA-N 473.419 7.331 0 30 JKAC Cc1cccc(C)c1NC(=O)NC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1 1039465 QNSUDCJEWBHMIJ-UHFFFAOYSA-N 453.873 6.061 0 30 JKAC CCOC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1SCc1c(F)cccc1Cl 3119681 LTFIOEAQNPLYGF-UHFFFAOYSA-N 460.745 5.836 0 30 JKAC CCOC(=O)C1=NN(c2ccccc2)[C@@]2(S1)S/C(=C/c1ccccc1)C(=O)N2c1ccccc1 8636763 NOJAWQTWKJGNTG-WOEBWSJMSA-N 487.606 5.549 0 30 JKAC CCOC(=O)C(O)(O)CCC/C=C/c1[nH]c(-c2ccccc2-c2ccc(F)cc2)nc1C(C)C 238791260 GDEKGUKHNLFRPM-WUXMJOGZSA-N 466.553 5.434 0 30 JKAC O=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)Nc1ccc(C2CCCCC2)cc1 13465260 AHQBJRYYXRUSTK-UHFFFAOYSA-N 469.054 5.758 0 30 JKAC CCCc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cnn1-c1ccccc1 20421608 MXISTWJYXNJGAA-UHFFFAOYSA-N 464.613 5.372 0 30 JKAC Cc1nnc(SCc2ccc(Cl)cc2)nc1C=CNOCc1ccc(Cl)cc1Cl 2265276860 BBGSHWCTZDJBQX-UHFFFAOYSA-N 467.809 6.125 0 30 JKAC Clc1ccc(C=Cc2nc3ccc(Oc4ccccc4)cc3c3c2CCS3)c(Cl)c1 2265279245 UHGWLMQUCVTZIW-UHFFFAOYSA-N 450.390 8.153 0 30 JKAC CCS[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 106403514 RZVKVTBAQRMTEH-MDGBKRCXSA-N 478.654 6.241 0 30 JKAC O=C1CC(c2c(Cl)cccc2Cl)CC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3119470 GQGFZGCKQCBNNR-UHFFFAOYSA-N 470.196 6.468 0 30 JKAC Cc1nc(SCc2c(Cl)cccc2Cl)nc(O)c1Cc1c(Cl)cccc1Cl 13468236 YKGZMELCSIWPND-UHFFFAOYSA-N 460.213 6.987 0 30 JKAC CCCCC1(CC)COP(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)OC1 34579415 HVDJXXVDNDLBQY-UHFFFAOYSA-N 450.644 8.818 0 30 JKAC CC(=O)Nc1cc2cc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)ccc2oc1=O 1040704 XVPBHDRSYFVQAA-UHFFFAOYSA-N 472.284 5.274 0 30 JKAC CCCCOc1ccc(COc2ccc(OCc3ccc(OCCCC)cc3)c(C(=O)O)c2)cc1 44135079 BGFUUTJWBJIDKW-UHFFFAOYSA-N 478.585 6.901 0 30 JKAC COc1ccc([C@@H](CC(=O)c2ccccc2)SCc2c(C)c(C)c(C)c(C)c2C)cc1OC 3119266 UZLJDDHLNQIRAJ-GDLZYMKVSA-N 462.655 7.493 0 30 JKAC O=C(Sc1nsc(SC(=O)c2ccc(Cl)cc2Cl)n1)c1ccc(Cl)cc1Cl 3170858 NTQUFNMZMNJMJD-UHFFFAOYSA-N 496.249 7.017 0 30 JKAC CC(C)Cc1ccc([C@@H](C)C(=O)OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 4213393 ROZHWGHNJMGUJH-HXUWFJFHSA-N 462.556 5.373 0 30 JKAC in-man O=C(N[C@H](Cc1ccc(Br)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320622 FTWJHEYWHMWTIW-JOCHJYFZSA-N 484.321 5.123 0 30 JKAC Cc1cc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(C)cc1Cl 3118339 YGBQGUOJWBJRCJ-UHFFFAOYSA-N 496.032 6.772 0 30 JKAC O=C(O)[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958743098 GMNWJXHRNLHHKP-XZOQPEGZSA-N 499.510 6.155 0 30 JKAC CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1[C@@H](C(=O)OCC)CC2 12340654 ABOZXVRXWUTRIX-NSHDSACASA-N 471.362 5.469 0 30 JKAC Cc1c(C)c(C)c(CSCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c(C)c1C 8618026 GPRJWOJDVHTRFI-UHFFFAOYSA-N 451.583 6.924 0 30 JKAC Cc1cc(C)cc(NC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1 1032426 LSIVVXLVLRCPSU-UHFFFAOYSA-N 456.493 6.880 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 3054627 WLNARFZDISHUGS-KGZOBNNNSA-N 486.737 7.804 0 30 JKAC C[C@@H](c1ccccc1)c1ccc(Nc2ccc(Nc3ccc([C@H](C)c4ccccc4)cc3)cc2)cc1 33609506 RKMNUEMCLJPQJD-WMPKNSHKSA-N 468.644 9.477 0 30 JKAC Cc1ccn2c(C(CSc3ccc(Cl)cc3)=NOCc3cccc(Cl)c3)c(C)nc2c1 254594591 VKJPBYFWLDRSGP-UHFFFAOYSA-N 470.425 6.971 0 30 JKAC CCOC(=O)[C@H]1[C@H]2C[C@@H](C[C@@H]2N(Cc2ccccc2)Cc2ccccc2)N1C(=O)OC(C)(C)C 953019030 FLZIVYBDMVLHBK-OJJQZRKESA-N 464.606 5.018 0 30 JKAC Cc1ccc(C(=O)N2CCN(c3ncnc4cc(-c5ccc(C(C)(C)C)cc5)sc34)CC2)cc1 12340352 BIPZENZIJDESDM-UHFFFAOYSA-N 470.642 5.927 0 30 JKAC COc1ccc(-c2cc(NS(=O)(=O)c3cccc(F)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 1047086 YTHGEZFXLQYESD-UHFFFAOYSA-N 492.359 5.795 0 30 JKAC Cc1ccc(-c2nc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)sc2C)cc1Cl 8618191 PNAIJRRVUQKCRY-UHFFFAOYSA-N 492.815 7.603 0 30 JKAC O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8637252 WDWNRLFTJUJGAD-UHFFFAOYSA-N 455.480 6.529 0 30 JKAC CC1(C)[C@@H]2C[C@@H]1CC=C2C[N+](C)(C)Cc1ccc(-c2ccccc2I)cc1 215310575 FKUOVGQOKVAIAV-JTHBVZDNSA-N 472.434 6.527 0 30 JKAC Fc1ccc(CSC2=Nc3ccccc3C2=NNc2c(Cl)cc(Cl)cc2Cl)cc1 254818794 ARSZWIFTZPVPSV-UHFFFAOYSA-N 464.780 7.579 0 30 JKAC C1CO[C@H]2C[C@@H]3CCCC[C@H]3C[C@H]2OCCOCCO[C@H]2C[C@H]3CCCC[C@H]3C[C@H]2OC1 263583960 GOHXNABTQMLEDU-OASZOVHBSA-N 450.660 5.148 0 30 JKAC FC(F)(F)Oc1ccccc1NC(=S)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F 1046600 QWRIOZIDOOPIPO-KRWDZBQOSA-N 459.415 5.925 0 30 JKAC CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)c3ccc(Cl)cc3)ccc12 2148457 SRSHVWGMVHZKGS-UHFFFAOYSA-N 485.338 7.001 0 30 JKAC COc1ccc(/C=C2/S[C@@]3(SC(C(C)=O)=NN3c3ccccc3)N(c3ccccc3)C2=O)cc1 12340622 YVOLHSZPGFSVRF-CVMWMZFYSA-N 487.606 5.583 0 30 JKAC CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cn(-c3ccccc3)c3ccccc23)CCCC1 33893523 BYLKFLVZRAZRBC-UHFFFAOYSA-N 493.695 8.511 0 30 JKAC CC(C)(C)c1cc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)n(Cc2ccccc2)n1 12369482 OVSPOEKQJQBVMI-UHFFFAOYSA-N 494.439 6.984 0 30 JKAC O=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1 18165296 LUUOWXXADLJYNT-UHFFFAOYSA-N 454.279 5.523 0 30 JKAC O=C(C=Cc1ccc(OCc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 2265278872 KFFHTGPMHCYYIF-UHFFFAOYSA-N 488.631 6.213 0 30 JKAC COc1ccc(Br)c(-c2nnc(-c3ccccc3NC(=O)Nc3ccc(Cl)cc3)o2)c1 2163074 LQICYCBLNHTSAA-UHFFFAOYSA-N 499.752 6.472 0 30 JKAC Cc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1Cc1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1O 31319370 HJZQRZCQTNIROB-UHFFFAOYSA-N 452.723 8.495 0 30 JKAC COc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254734718 UOJQOEARVSIAAS-FCHUYYIVSA-N 460.788 7.380 0 30 JKAC Fc1cccc(-n2c3ccccc3c3cc(-n4c(-c5ccccc5)nnc4-c4ccccc4)ccc32)c1 642772133 QTEAQKOKRJOCJH-UHFFFAOYSA-N 480.546 7.838 0 30 JKAC Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1cccc(C(F)(F)F)c1 2161095 SKRGXANGDDRJBA-UHFFFAOYSA-N 462.063 5.238 0 30 JKAC Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)c2ccc(Cl)cc2)n1 1031870 RAZJTKOCDLHPEU-UHFFFAOYSA-N 456.354 6.389 0 30 JKAC CC(C)(C)SCCNc1nc(Sc2ccc(Cl)cc2)nc(N2CCSCC2)n1 3118301 BTUMZMWYUJKQLR-UHFFFAOYSA-N 456.106 5.173 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCSCc1c(F)cccc1Cl 3120047 NMJBCUYOWLRUBO-UHFFFAOYSA-N 473.784 6.413 0 30 JKAC O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1)C1CC1 1044861 SQDUODTZNARVMS-UHFFFAOYSA-N 477.369 5.935 0 30 JKAC O=C(Nc1c(Cl)cc(Cl)cc1Cl)NC1CCN(c2nccc(C(F)(F)F)n2)CC1 1048406 GZIYIQFBIQFXTQ-UHFFFAOYSA-N 468.694 5.246 0 30 JKAC C[C@]12CCC(=O)C=C1C[C@@H](C(=O)OC1CCCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 8648651 BNZWYVIOOGYHBQ-DSXZIARBSA-N 454.607 5.306 0 30 JKAC Cc1ccc(N=c2oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1C 254833147 KBNATBXAUCNBIR-UHFFFAOYSA-N 484.559 7.078 0 30 JKAC Cn1c(CSc2cc(C(F)(F)F)nc3ccccc23)nnc1SCC(=O)c1ccccc1 1039322 CYKCSABMBYUBPH-UHFFFAOYSA-N 474.533 5.649 0 30 JKAC O=C(ON=C(c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 254740198 NNNJJLNQQUWACO-RTWAWAEBSA-N 499.748 6.376 0 30 JKAC COc1ccc(C=Cc2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1 2265276435 TZCWGVGTYOYZLS-UHFFFAOYSA-N 463.872 5.522 0 30 JKAC CCC(=O)Nc1nc(NC(=O)CC)nc(-c2ccccc2Oc2ccc(Cl)cc2Cl)n1 1044858 OQDJJGVKWKWNKL-UHFFFAOYSA-N 460.321 5.335 0 30 JKAC Cc1nc(-c2ccccn2)nc(N2CCCN(Cc3ccc(Cl)cc3Cl)CC2)c1Cl 8616763 RCMXJIVTHOLDNJ-UHFFFAOYSA-N 462.812 5.520 0 30 JKAC CCOc1cc(N(CC)CC)ccc1[C@@]1(c2c(C)n(C)c3ccccc23)OC(=O)c2ccccc21 111873317 ZBMDFKAEMYQIHN-PMERELPUSA-N 468.597 6.194 0 30 JKAC CC(=O)C1=CC[C@@H]2[C@](C)([C@H](OC(=O)C[C@@H](C)O)C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]23C)[C@H]1C=O 140168205 AEQPDNFDABVERI-RLYHHJEBSA-N 486.693 5.678 0 30 JKAC CON=CC(C)(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 254721765 KOTCLFSNUQOBOI-UHFFFAOYSA-N 463.148 5.516 0 30 JKAC COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccccc1SCc1c(F)cccc1Cl 1029491 ZYGJUQYMJBITSE-UHFFFAOYSA-N 483.970 5.569 0 30 JKAC Cn1c(SCc2cccc(-c3noc(-c4ccc(Cl)cc4)n3)c2)nnc1C(F)(F)F 1037726 JFUPBYNZHWLJIP-UHFFFAOYSA-N 451.861 5.497 0 30 JKAC COc1ccc(C(=O)CSc2nc(SCC(=O)c3ccc(OC)cc3)c3ccccc3n2)cc1 1041457 JCCBQGPFYLZIRS-UHFFFAOYSA-N 490.606 5.597 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N1CCCN2C(=O)c3ccccc3[C@H]12 1048108 CAMWOHVRWGJSCA-FQEVSTJZSA-N 457.317 5.349 0 30 JKAC O=C(ON=Cc1c(-c2ccc(Cl)cc2)nc2sc3c(n12)CCCC3)c1ccccc1Cl 254876373 WIDHTHVIBJVIDU-UHFFFAOYSA-N 470.381 6.439 0 30 JKAC Cn1c(SCc2csc(COc3ccc(C4SCCS4)cc3)n2)nnc1C(F)(F)F 2157060 HRTLUKFYEIYXTQ-UHFFFAOYSA-N 490.623 5.640 0 30 JKAC CCOC(=O)c1c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)sc(C)c1-c1ccccc1 8648253 CUEZFIHPMBKTOA-UHFFFAOYSA-N 469.506 5.720 0 30 JKAC Cn1c(CSCc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccccc1 2142321 ANERLFWUZYOGAK-UHFFFAOYSA-N 467.645 5.103 0 30 JKAC O=C(O)c1ccc(-c2nc3cc(-c4ccc5nc(-c6ccc(C(=O)O)cc6)[nH]c5c4)ccc3[nH]2)cc1 8648258 HKJUBTSNKWVAPN-UHFFFAOYSA-N 474.476 5.837 0 30 JKAC COc1cc2c(cc1OC)[C@@H](C)N(S(=O)(=O)c1sc3ccc(Cl)cc3c1C)CC2 1033219 DMAWXCJOIFZKJH-CYBMUJFWSA-N 451.997 5.188 0 30 JKAC Cc1nnsc1-c1c(C(=O)Sc2ccc(C(F)(F)F)cc2)c(C)nn1-c1ccccc1 2146162 BUUZMMMBUCRSSC-UHFFFAOYSA-N 460.506 5.959 0 30 JKAC O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 19880228 YXZSMNSRFVTULR-UHFFFAOYSA-N 453.464 5.505 0 30 JKAC CCCON=CC(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 254817288 YWFVKBIFDGYTLC-UHFFFAOYSA-N 477.175 5.906 0 30 JKAC CN1/C(=C/C=C/C=C/C2=[N+](C)[C@@H]3CCc4ccccc4[C@@H]3C2(C)C)C(C)(C)[C@@H]2c3ccccc3CC[C@@H]21 223535401 HMJLXPMMCQONIV-CUEKVZMMSA-N 491.743 7.275 0 30 JKAC Clc1ccccc1C1=NCc2nnc(C3CCCCC3)n2-c2sc(Br)cc21 4212479 ZOSHXIXUCKESEG-UHFFFAOYSA-N 461.816 6.143 0 30 JKAC in-man CC(C)c1cccc2[nH]c(/C=C/[C@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(-c3ccc(F)cc3)c12 585656260 RCPBQRYMSYMPIT-YIXGJFGDSA-N 467.581 5.954 0 30 JKAC CSc1nnc(SCc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)s1 12369697 WMBCXNHEUAWXLP-UHFFFAOYSA-N 473.514 6.713 0 30 JKAC C[C@@H]1CCc2c(sc3nc(SCc4ccc(Cl)cc4)nc(NCc4ccccc4)c23)C1 8636824 LKKOYQCAQTUVJB-MRXNPFEDSA-N 466.075 7.374 0 30 JKAC c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1 113177268 QKVWPNRUXZYLQV-UHFFFAOYSA-N 486.639 10.848 0 30 JKAC CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](CC)[C@@H](C(=O)O)[N+](C)(C)C 113619423 WCMPUNPNGOPRBH-VIBDAZEMSA-O 455.704 5.049 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(SCc3cccc(C(N)=O)c3)n2-c2ccc3c(c2)OCO3)cc1 1030029 BBXQWGGCARIOOV-UHFFFAOYSA-N 486.597 5.352 0 30 JKAC CCN1/C(=C/C2=C/C(=C/c3sc4ccccc4[n+]3CC)CCC2)Sc2ccc3ccccc3c21 39440177 RUSHVRPDGJFICX-UHFFFAOYSA-N 481.710 8.329 0 30 JKAC O=C(N[C@@H](CCc1cccc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749109 MTAPSYJBXWXRTR-QHCPKHFHSA-N 480.358 5.374 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(F)cc1 1027072 BTXCMSXZDLRGLU-UHFFFAOYSA-N 475.441 5.286 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(F)c(Cl)c1 1027481 DUACLKLNVMSXLJ-UHFFFAOYSA-N 488.846 6.782 0 30 JKAC Cc1ccc2cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2n1 303794912 XFWIFTLRZYWYGW-SANMLTNESA-N 452.510 5.078 0 30 JKAC FC(F)(F)c1cnc(C=Cc2ccn(-c3ncc(C(F)(F)F)cc3Cl)n2)c(Cl)c1 2265278972 MSZVUPHZNBLEOP-UHFFFAOYSA-N 453.173 6.177 0 30 JKAC CC(=O)Nc1c(Br)cc(Br)cc1CN(C)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265340029 HJJAXSOTUNRQSF-PVGDPBLGSA-N 470.249 5.571 0 30 JKAC COc1c(Br)cc(-c2noc(CSc3ccccc3)n2)cc1Br 3119789 IDLLEEGVAXMNNX-UHFFFAOYSA-N 456.159 5.563 0 30 JKAC COc1ccccc1-c1nnc(Sc2nc3ccc(Cl)cc3s2)n1-c1ccccc1 8628239 ZERQSUOQRSTEET-UHFFFAOYSA-N 450.976 6.357 0 30 JKAC COc1cccc2c1[nH]c1c(CCC(=O)c3nccc4c3[nH]c3ccccc34)ncc(OC)c12 14655498 MSRXRROCBIUJCG-UHFFFAOYSA-N 450.498 5.578 0 30 JKAC biogenic CCCCOCCOP(OCCCCCCCC(C)C)OCCCCCCCC(C)C 38656316 ZGKWDPIWNXHCHD-UHFFFAOYSA-N 462.696 9.073 0 30 JKAC CCCC[Sn](CCCC)(CCCC)O[C@@H](CC)OC(=O)/C=C\C(=O)O 223531435 AZHPIRNMWGLFBN-YDXMONRNSA-N 463.203 5.269 0 30 JKAC CCCCCCCCCCCCNCCN(CCNCCCCCCCCCCCC)CC(=O)O 111894855 ZRSJYNCRQCTEMY-UHFFFAOYSA-N 497.853 7.394 0 30 JKAC CC(C)c1cccc2[nH]c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(-c3ccc(F)cc3)c12 585656258 RCPBQRYMSYMPIT-SVKRATOZSA-N 467.581 5.954 0 30 JKAC O=P(CCc1ccccc1O[P@](=O)(O)c1ccccc1)(Oc1ccccc1)Oc1ccccc1 223510330 GKYKIDOAMBZQCQ-UHFFFAOYSA-N 494.420 6.470 0 30 JKAC O=C(O)c1cc(-c2cccc(Br)c2)nc2cc(C(F)(F)F)cc(C(F)(F)F)c12 3119518 AWLZFZLSTYWXRG-UHFFFAOYSA-N 464.159 6.400 0 30 JKAC C[C@@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2CC[C@@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]2(C)CC1 605706720 FRARORPBMYOKKW-RHNQMJNQSA-N 456.711 6.869 0 30 JKAC Cc1cc(Cl)cc(Cl)c1CNC(=O)c1c(C(F)(F)F)ccnc1OCC(F)(F)F 8647720 SYDUFELIJDZCAR-UHFFFAOYSA-N 461.189 5.587 0 30 JKAC CCN1/C(=C/C2=C/C(=C\C=C/c3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21 38635583 UPHNKQRMKXGMAV-UHFFFAOYSA-N 485.742 8.368 0 30 JKAC CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]2C1 96032065 BZXULBWGROURAF-LSAIMYQBSA-N 456.711 7.234 0 30 JKAC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)cc1 2155331 XUKPUCCYFDZNMX-UHFFFAOYSA-N 498.259 6.363 0 30 JKAC Cc1nn(-c2ccccc2)c(N)c1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 3127528 PHMYBTNJBCFSIX-UHFFFAOYSA-N 468.426 6.591 0 30 JKAC O=C(NCc1ccc(Cl)c(Cl)c1)c1cccnc1Sc1cccc(C(F)(F)F)c1 8626723 OXSAZAMJZIGKTG-UHFFFAOYSA-N 457.304 6.488 0 30 JKAC CCOC(=O)CCc1c(SC(C)(C)C)c2cc(OC)ccc2n1Cc1ccc(Cl)cc1 96326992 MUDORLDPZOHQMY-UHFFFAOYSA-N 460.039 6.738 0 30 JKAC CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@@H](C(C)(C)O)CC[C@@]21C 256235041 XJNGQIYBMXBCRU-GXTGXJPQSA-N 472.622 5.718 0 30 JKAC endogenous,in-man FC(F)(F)c1cc(NC(=S)Nc2ccccc2N2CCCCCC2)cc(C(F)(F)F)c1 3119384 DVYWKPJULYOMMB-UHFFFAOYSA-N 461.475 6.914 0 30 JKAC CC(C)(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2ccc(OCc3ccccc3)cc2)cc1 1324197 ROSOXFGHQUYYDE-UHFFFAOYSA-N 488.613 5.168 0 30 JKAC Fc1ccc(OCc2ccccc2)c(C2=NN(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1 8647764 XPTNEOXHSOEIRP-HHHXNRCGSA-N 490.500 7.779 0 30 JKAC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 8648200 UORHFGVLMIQBGF-UHFFFAOYSA-N 496.473 5.787 0 30 JKAC Brc1cnc(N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)nc1 20432289 PYUQPBXMXDFSNO-UHFFFAOYSA-N 485.429 5.353 0 30 JKAC c1ccc(CNc2ccc3ccccc3c2-c2c(NCc3ccccc3)ccc3ccccc23)cc1 95933315 UDBGHMXATFEWBW-UHFFFAOYSA-N 464.612 8.884 0 30 JKAC CC(C)[C@]1(CO)CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46CC[C@]23C)CO1 121228770 BQVXEQCAZJXARL-RWOMSDMOSA-N 470.738 6.808 0 30 JKAC CSc1sc(C(=O)Nc2ccccc2Cl)c2c1S(=O)(=O)N(C)c1ccccc1-2 1038128 QOUOINBOBRVVBF-UHFFFAOYSA-N 450.994 5.181 0 30 JKAC CN(C)C(=O)n1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 3119841 SNXYYUOWCBQDBL-UHFFFAOYSA-N 463.434 6.371 0 30 JKAC CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCC)[C@@H]3CCCC[C@@H]3C2(C)C)C(C)(C)[C@H]2CCCC[C@H]21 86860983 BDGAFIBKBZXYFY-QUAHOIDUSA-N 479.817 8.536 0 30 JKAC COc1cccc(-c2nnc(-c3ccccc3NS(=O)(=O)c3cc(Cl)cc(Cl)c3)o2)c1 1044626 HZVZFRJMBXAVSZ-UHFFFAOYSA-N 476.341 5.520 0 30 JKAC S=C(Nc1ccc(Cl)cc1Cl)N(c1cccc(Cl)c1)c1nc2ccccc2s1 2160819 FIXNJKQUJNGCMS-UHFFFAOYSA-N 464.830 7.792 0 30 JKAC O=c1c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2ncn1Cc1ccc(Cl)cc1 8636630 TWGJHZMUZBDWSS-UHFFFAOYSA-N 480.980 6.437 0 30 JKAC Cc1cc([C@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C[C@H]2c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 238808806 BSYCMDBZFGEQLZ-YPLOFTNLSA-N 460.702 8.243 0 30 JKAC Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)Nc1ccc(F)cc1F 1615773768 YKXFUTGTDYWAAJ-UHFFFAOYSA-N 458.852 5.668 0 30 JKAC O=C(O)C[C@H](CC(=O)Nc1ccc(I)cc1F)c1ccc(C(F)(F)F)cc1 8648707 PXILNSZLMAZSLB-NSHDSACASA-N 495.210 5.036 0 30 JKAC O=C(CCCN1CCCCC1)c1ccc2c(c1)C(=O)c1cc(C(=O)CCCN3CCCCC3)ccc1-2 31430524 ZNDNZBVYMDSTJN-UHFFFAOYSA-N 486.656 5.796 0 30 JKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Sc1ccc(Cl)cc1)c1ccccc1 3135206 LXTLHXHZJYANBP-LJQANCHMSA-N 489.868 7.850 0 30 JKAC O=C(CNc1cccc([N+](=O)[O-])c1)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 254412884 ZFOBALQNNHNXKK-UHFFFAOYSA-N 473.316 5.043 0 30 JKAC C=Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12 575440631 YMFPMVJFERXMFR-KACYJRNJSA-N 460.662 5.629 0 30 JKAC CC(C)(C)c1ccc(Oc2cccc(C=Cc3ccnc4c(-c5ccc(Cl)cc5)cnn34)c2)cc1 2265279277 AHEPNUGNLLCAGM-UHFFFAOYSA-N 480.011 8.310 0 30 JKAC Cc1cc(Br)ccc1NC(=S)Nc1cccc(NC(=O)c2ccccc2O)c1 1041859 UWQLAJRNGSJXRZ-UHFFFAOYSA-N 456.365 5.524 0 30 JKAC C=CCN(Cc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1 38647659 JJYPRBNBVAHUKA-BYYHNAKLSA-N 463.925 6.815 0 30 JKAC COc1nc2ccccc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 140370670 NKAVROHGKCODSQ-XLJNKUFUSA-N 476.620 6.368 0 30 JKAC CC(C)(C)C(=O)CSc1nnc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)o1 1047773 QNPZBBVRDRBXML-UHFFFAOYSA-N 472.407 5.326 0 30 JKAC CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@H](C)[C@@H]32)C1 263589074 CZCROZIJKBXZDP-DKZYKEPVSA-N 456.667 6.285 0 30 JKAC CC(=O)O[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)/C(=C/c5ccccc5)C[C@@]4(C)[C@@H]3CC[C@@]12C 253497974 VUCBIDHGTAAXMW-DQCLRIAGSA-N 464.646 6.586 0 30 JKAC O=C(ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1ccc(Cl)cc1 254445777 CFLILTJPTVKSEU-UHFFFAOYSA-N 459.716 5.755 0 30 JKAC O=S(=O)(Nc1ccc(-c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1035004 NNBGOFQQXNHHCM-UHFFFAOYSA-N 453.389 5.044 0 30 JKAC CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1 1044855 PYNIYDSMCKAKPX-UHFFFAOYSA-N 451.331 5.545 0 30 JKAC O=S(=O)(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)c1cccc2nonc12 8618306 FKSBRHCJJNGRIU-UHFFFAOYSA-N 466.371 5.159 0 30 JKAC O=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1nc(-c2ccc(C(F)(F)F)cc2)cs1 12369469 HKIDQCKCIISZOK-UHFFFAOYSA-N 465.440 5.963 0 30 JKAC O=C(c1ccc(C(F)(F)F)cc1)N1CCc2sccc2[C@H]1c1ccc(C(F)(F)F)cc1 2148666 DKWTXYZPUCWTKU-LJQANCHMSA-N 455.423 6.574 0 30 JKAC C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O 13330690 VFCVARJMDQZNKD-QZMBDJNSSA-N 470.694 6.291 0 30 JKAC Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Br)c(C(F)(F)F)c3)s2)cs1 1023514 NXDGZMHMMPSDKK-UHFFFAOYSA-N 483.356 5.762 0 30 JKAC O=C(NCc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)s1)c1ccc(Cl)cc1 1034289 LHGVTUSUFGKLOE-UHFFFAOYSA-N 490.050 5.123 0 30 JKAC C1=C[C@H]2[C@H](C1=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2C1=C(c1ccccc1)c1ccccc1 102940257 CZXSDGLQGVDPKP-KMXUMHSJSA-N 462.636 8.833 0 30 JKAC COc1ccc([C@@H](OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1 22942298 DFNYDADZMXPPLY-PMERELPUSA-N 490.619 5.221 0 30 JKAC in-man C[C@@H](CCOC(=O)c1nc2ccccc2nc1C(=O)OCC[C@H](C)CC(C)(C)C)CC(C)(C)C 31349920 XDCPLQCYKINKST-PMACEKPBSA-N 470.654 6.868 0 30 JKAC CC(=O)O[C@H]1C[C@@H]2[C@@H](CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]23)[C@H]2CC[C@@H](OC(C)=O)C[C@@]12C 253497733 JBSMPNQROXVVMT-OGIOHZSOSA-N 488.753 7.581 0 30 JKAC COc1cc2c(cc1OC)C1=NC(=O)[C@H](CC3CCCCC3)N1C(SCC=Cc1ccccc1)=N2 2265279313 QDNFGSIFNAPOKT-QHCPKHFHSA-N 489.641 6.079 0 30 JKAC O=C1c2ccc(O)cc2O[C@H](c2ccc3c(c2)O[C@H](c2ccccc2)[C@H](c2ccccc2)O3)[C@H]1O 31425013 IQGRDPANFXVLLT-ICYKMPLBSA-N 466.489 5.323 0 30 JKAC O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)ccc1F 38580532 QJKRDMSQDVLAFG-QFIPXVFZSA-N 484.321 5.643 0 30 JKAC NC(=O)c1ncc(C(F)(F)F)cc1Sc1nccc(C=Cc2ccc(Cl)cc2Cl)n1 2265279124 JVORPXXGVCQACT-UHFFFAOYSA-N 471.291 5.618 0 30 JKAC CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C2=NN(C)[C@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C1 13468679 KHYACKNGUMLYGX-AXIJBTFKSA-N 453.430 5.712 0 30 JKAC CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C/[C@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)CCC[C@@]21C 26522826 LYTLCKCMCADGOA-OSGPJDICSA-N 460.724 6.252 0 30 JKAC Clc1ccc(CON=C2CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)c(Cl)c1 254760130 RQAKBGFYHCUYAU-UHFFFAOYSA-N 461.392 7.708 0 30 JKAC O=C(Nc1cc(Cl)cc(Cl)c1)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F 254826885 BOPSPIOZABUPGT-UHFFFAOYSA-N 472.172 5.550 0 30 JKAC CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 97977850 AOQIVBOEDICQDB-VITBZYSESA-N 458.727 8.041 0 30 JKAC CC(C)c1ccc(S(=O)(=O)Nc2ncccc2OCc2ccc(Cl)c(Cl)c2)cc1 1043446 RBHOEAGKAAOPLX-UHFFFAOYSA-N 451.375 5.892 0 30 JKAC O=C(/C=C/c1cccs1)Oc1c(Br)cc(Br)cc1Br 3131839 MPARJTBZQBWKNH-ONEGZZNKSA-N 466.976 5.654 0 30 JKAC CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(N(CC)CC)n1 12369301 JHVYMVYUOUKXRA-UHFFFAOYSA-N 490.435 6.297 0 30 JKAC O=[N+]([O-])c1cc(/N=N/c2ccc3c(Cl)ccc(Cl)c3c2O)c(O)c(S(=O)(=O)O)c1 111901278 QCODFKYHWXAVGZ-FMQUCBEESA-N 458.235 5.128 0 30 JKAC O=C1C(=NOCc2ccc(Cl)cc2Cl)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 254820995 PFOYZIQWJDLLAG-UHFFFAOYSA-N 479.285 6.480 0 30 JKAC O=S(=O)(Nc1cc(Cl)c(-n2cccc2)cc1Oc1ccc(Cl)cc1)c1ccc(Cl)cc1 1023874 VMWYYKTZLTWUBI-UHFFFAOYSA-N 493.799 7.031 0 30 JKAC O=C(Nc1cc(Cl)cc(Cl)c1)OCCSCc1ccc2nc(C(F)(F)F)ccc2c1 3129140 VIROINMXHQGZOF-UHFFFAOYSA-N 475.319 7.042 0 30 JKAC CCOC(=O)C1=NO[C@H](COc2ccc3ccccc3c2C=NOCc2ccc(Cl)cc2)C1 263630230 PPGRPWXUJBTSTG-FQEVSTJZSA-N 466.921 5.131 0 30 JKAC O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 31297776 NPARLLRHBQQQDY-UHFFFAOYSA-N 456.108 6.174 0 30 JKAC CCOC(=O)N1CCN(C2=C/C(=C\C=C/c3sc4ccccc4[n+]3CC)CC(C)(C)C2)CC1 38613448 HYSVWLYSGGUIEG-UHFFFAOYSA-N 466.671 5.626 0 30 JKAC Cc1cccn2c(C=NOC(=O)c3cccc(C(F)(F)F)c3)c(-c3ccc(Cl)cc3)nc12 254487875 CHEZSRMHNGRBDA-UHFFFAOYSA-N 457.839 6.173 0 30 JKAC Cc1c(C(CSc2ccc(Cl)cc2)=NOCc2cccc(Cl)c2)sc2ncnn12 263626346 JQRZVWQZPUGXJQ-UHFFFAOYSA-N 463.415 6.119 0 30 JKAC O=C(ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1ccc(Cl)cc1Cl 254815152 FXUXJOABLHDRGL-UHFFFAOYSA-N 494.161 6.408 0 30 JKAC O=c1oc(-c2cccc(C(F)(F)F)c2)nc2c(Br)cc(Br)c(F)c12 2158297 DECVNCBVPOXYSL-UHFFFAOYSA-N 467.010 5.538 0 30 JKAC CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(C)c1 111892419 BQGIQKLMWPNCNV-OCOZRVBESA-N 464.309 5.909 0 30 JKAC COc1ccc(-c2ccnc(SCC(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C(F)(F)F)n2)cc1 1032750 LSIPFBBIMNWNNY-QHCPKHFHSA-N 498.530 5.414 0 30 JKAC Cc1c(C(=O)O)cc(-c2ccccc2)n1CCSc1cc(C(F)(F)F)nc2ccccc12 1046823 IPSLEBZMAZMAPE-UHFFFAOYSA-N 456.489 6.521 0 30 JKAC O=C(CSc1ccc(C(F)(F)F)cn1)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F 12369077 DCIBWQPGNGESJQ-SFHVURJKSA-N 459.415 5.362 0 30 JKAC CC(C)(Oc1ccc(NCc2ccc(CNc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1)C(=O)O 34359106 CQZUGVAGQHYJRT-UHFFFAOYSA-N 492.572 5.395 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)OC1CCC(C)CC1)C(=O)O 111849850 CZPKNAHWABNAFE-GDIOLAHDSA-N 464.731 8.627 0 30 JKAC CC1=C(CC[C@@H]2[C@](C)(O)CC[C@@H]3OC(C)(C)[C@H](O)CC[C@@]32C)C(C)(C)[C@@H]2CC[C@](C)(O)[C@@H]2C[C@@H]1O 257539858 SERJIGRFXKIBIE-YWFFBUGNSA-N 492.741 5.137 0 30 JKAC O=C(Nc1ccc(NC(=O)c2ccccc2O)cc1)Nc1ccc(OCc2ccccc2)cc1 1033841 OZDAWFSIHKFUJR-UHFFFAOYSA-N 453.498 5.868 0 30 JKAC O=S(=O)(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)c1ccc(-c2ccno2)s1 12340488 UIROZZAGNLPBNE-UHFFFAOYSA-N 497.450 6.340 0 30 JKAC Cc1cc(C)c(SCCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1 13469260 NRLRPIVFJDMRCJ-UHFFFAOYSA-N 471.976 5.510 0 30 JKAC CCCCCCCCCCCCN[C@@H](CC(=O)O)C(=O)O[C@H](CCC)CCCCCCCC 215923551 SOMAYYFAESXLCM-FTJBHMTQSA-N 469.751 7.803 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)o2)cc1 2163051 AZVIFVDPTZEZLV-UHFFFAOYSA-N 465.475 6.972 0 30 JKAC COc1ccc([C@H](OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1 19361072 DFNYDADZMXPPLY-SSEXGKCCSA-N 490.619 5.221 0 30 JKAC in-man CC[C@@H](Sc1nnc2[nH]c3ccccc3c2n1)C(=O)N1c2ccccc2Sc2ccccc21 98023181 RRGKMTROYGOATJ-LJQANCHMSA-N 469.595 6.206 0 30 JKAC O=S(=O)(c1ccccc1)[C@@H](C=NOCc1ccc(F)cc1Cl)c1ccc(Cl)nc1 254618929 VHFADMHTNQHFTO-IBGZPJMESA-N 453.322 5.245 0 30 JKAC O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1sccc1-c1nc2ccccc2s1 12340707 MXUMOXFOEPRSLX-UHFFFAOYSA-N 457.580 7.248 0 30 JKAC N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1 25783545 AFTRMHWUVLZQSM-MHZLTWQESA-N 452.623 5.355 0 30 JKAC CC(C)=CCC[C@]1(C)CC[C@H](O)C(C)=C1CC[C@@H]1[C@](C)(O)CC[C@@H]2OC(C)(C)[C@@H](O)CC[C@@]21C 255987147 MDMVCICLFMAHFF-BBKYSLOWSA-N 476.742 6.476 0 30 JKAC COc1ccc(Br)cc1[C@@H]1SCCN1S(=O)(=O)c1ccc2c3c(cccc13)CC2 38806696 VDWYEVNNIUBSNM-QFIPXVFZSA-N 490.444 5.146 0 30 JKAC Clc1ccc(CSc2nc3sccn3c2C=NOCc2ccc(Cl)cc2Cl)cc1 254747075 REPJYUWNOWXRJM-UHFFFAOYSA-N 482.845 7.199 0 30 JKAC Cc1ccc(Sc2ccccc2NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 3119424 JZAIZGWZMWZFGN-UHFFFAOYSA-N 469.393 7.669 0 30 JKAC CSCC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1nnc(SCc2ccccc2)n1C 3138473 QRXVLSNECUGVQT-GOSISDBHSA-N 480.581 5.350 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 256297087 HWVAWHHNNDOXDU-OWJXJSDCSA-N 470.782 8.986 0 30 JKAC Cc1nc(-c2nc(-c3ccnc(SCC(=O)Nc4ccc(C(C)C)cc4)n3)cs2)cs1 2153367 IFMDZGFAUPAEQX-UHFFFAOYSA-N 467.645 5.886 0 30 JKAC O=S(=O)(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)c1ccc(Cl)cc1 12340100 QQADSMOAYUYZHO-UHFFFAOYSA-N 458.819 6.277 0 30 JKAC CCC/C=C/c1c(C(C)C)nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1OCc1ccccc1 95937883 VDZAYKJNNJNHCB-RCJYHZQCSA-N 475.648 8.580 0 30 JKAC Cc1nc2ccc(C(=O)NN=Cc3cn(Cc4cnc(Cl)s4)c4ccccc34)cc2nc1C 254818469 JNPDNKJZNJEODX-UHFFFAOYSA-N 474.977 5.123 0 30 JKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(Br)ccc1-c1nn[nH]n1 206177361 OQRAKHDEGGGWQO-UHFFFAOYSA-N 495.181 5.311 0 30 JKAC investigational O=C(CCCCl)ON=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccc(Cl)cc21 254623936 MKOVZROZKDQEDQ-UHFFFAOYSA-N 460.144 5.460 0 30 JKAC CC(C)c1cc(Br)c(NC(=O)NCc2ccc3c(c2)OCO3)c(Br)c1 1030883 VBMALPWIHOQSQE-UHFFFAOYSA-N 470.161 5.385 0 30 JKAC COc1ccccc1C1CCN(C(=O)c2scc(S(=O)(=O)c3ccc(Cl)cc3)c2C)CC1 1030946 BSYGNZNHJHIBLZ-UHFFFAOYSA-N 490.046 5.571 0 30 JKAC O=C(Oc1ccc(Cl)cc1Cl)c1cccc(C(=O)Oc2ccc(Cl)cc2Cl)c1F 3171114 AUYKIMQPKFCPGW-UHFFFAOYSA-N 474.098 6.878 0 30 JKAC Cc1noc(-c2ccccc2)c1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20223620 OUPFVNGZYLQSHE-UHFFFAOYSA-N 452.558 5.589 0 30 JKAC Fc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCc3ccccc3C2)c(F)c1 8648069 ZIXOYLUPWHZPDG-UHFFFAOYSA-N 463.475 6.355 0 30 JKAC C1=C[C@@H]2[C@H](C1=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2C1=C(c1ccccc1)c1ccccc1 229917329 CZXSDGLQGVDPKP-VUQCAGAYSA-N 462.636 8.833 0 30 JKAC O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccc(-c2ccccn2)s1 1032411 FVNUZZYBXQCYSV-UHFFFAOYSA-N 496.539 6.995 0 30 JKAC O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13466445 HNDVAWFXSOHWRY-UHFFFAOYSA-N 455.480 5.524 0 30 JKAC COc1cccc(OC)c1-c1ccc(C[C@@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1 66033140 DRSJLVGDSNWQBI-GOSISDBHSA-N 474.340 5.103 0 30 JKAC CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCC)[C@@H]3CCCC[C@@H]3C2(C)C)C(C)(C)[C@H]2CCCC[C@@H]21 86860984 BDGAFIBKBZXYFY-XFTNXAEASA-N 479.817 8.536 0 30 JKAC COc1ccc2c(Nc3ccc(F)c(Cl)c3)ncnc2c1NC(=O)/C=C/CN1CCCCC1 2242137780 BVPTVKFXMNCUAZ-AATRIKPKSA-N 469.948 5.155 0 30 JKAC COc1c(-c2cccc3ccccc23)ccc(Br)c1-c1nc2ccccc2cc1CCO 2265362264 ZNHYFWCSQUQHOV-UHFFFAOYSA-N 484.393 7.028 0 30 JKAC Cc1c(C)c(C)c(CSc2ccccc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1C 8637136 VOFHEWJRVSBSNS-UHFFFAOYSA-N 493.616 7.341 0 30 JKAC Cc1nnc(SCC(=O)c2ccc(Cl)c(Cl)c2)n1-c1ccc(OCc2ccccc2)cc1 12370064 LYXGDRXMLZZGAZ-UHFFFAOYSA-N 484.408 6.437 0 30 JKAC Cn1c(CSc2cc(C(F)(F)F)nc3ccccc23)nnc1SCc1ccc(Cl)cc1 8648499 XWXIWYRDFWDZDL-UHFFFAOYSA-N 480.968 6.620 0 30 JKAC CO[C@@H](C/C=C/C=C/CC/C=C\C[C@@H](C)/C=C\C(=C/C(=O)O)CC(=O)O)/C(C)=C\C=C(/C)C(=O)O 13827505 SHCXABJSXUACKU-JHFGOEMOSA-N 486.605 5.886 0 30 JKAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C 257511789 PHFUCJXOLZAQNH-AQGNTUTPSA-N 498.748 7.660 0 30 JKAC endogenous,in-man CC(C)=C1C(=O)Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc21 3949404 MDQHOEPLOWZSDL-UHFFFAOYSA-N 453.011 5.060 0 30 JKAC in-vitro Clc1cc(Cl)cc(OCc2nc(-c3cc(-c4ccc(Cl)cc4Cl)no3)cs2)c1 2142066 CBSZBRZULGDXPE-UHFFFAOYSA-N 472.180 7.658 0 30 JKAC C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)CO 13330698 PBRWVXAYDRQRGX-HPCMVBPFSA-N 454.695 6.407 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O[C@@H](CCC)CCCCC)C(=O)O 141600833 YWQOOLYQWJYRPX-JSFKCSROSA-N 494.801 9.797 0 30 JKAC Clc1ccc(CSc2nc3ccccc3cc2C=NOCc2c(Cl)cccc2Cl)cc1 254348204 BANOQCSENKCDES-UHFFFAOYSA-N 487.839 8.038 0 30 JKAC Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=C[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2 504682342 VUBIZJDXVUWLKP-KRWDZBQOSA-N 456.011 6.168 0 30 JKAC O=C(CSc1nnc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)o1)c1ccccc1 1047771 KHBIEZMHKKGWTE-UHFFFAOYSA-N 492.397 5.594 0 30 JKAC CC(C)(C)c1cc2nc(C(F)(F)F)cc(SCCOC(=O)Nc3ccc(Cl)cc3)n2n1 3127057 NBKXJRHCQPGNGQ-UHFFFAOYSA-N 472.920 6.040 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 4284650 IHOQNBAZWVTKFK-LBLHASFESA-N 488.756 9.174 0 30 JKAC O=C(ON=C(c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 254853219 FGRWTNWJMIPCPC-RTWAWAEBSA-N 472.741 6.606 0 30 JKAC CC(C)(C)Oc1ccccc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 4284377 YZUVTWQBAVEHKJ-DEOSSOPVSA-N 459.542 5.918 0 30 JKAC Cc1c2c(=O)n(C)ncc2c(-c2ccccc2)n1CCSCc1c(Cl)cccc1Cl 12369537 GGHKGAPYTCKQQC-UHFFFAOYSA-N 458.414 5.951 0 30 JKAC O=C(Nc1ccc(Cl)cc1)N(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccs1 1038052 IXBVSZWZMBNNFU-UHFFFAOYSA-N 469.415 5.563 0 30 JKAC Clc1ccc(C(c2ccc(Cl)cc2)C(Br)(Br)Br)cc1 1599301 CCSXMKDJTJMYHF-UHFFFAOYSA-N 487.844 6.964 0 30 JKAC C[Si](C)(C)C(=O)c1ccc(CCCCCCCCc2ccc(C(=O)[Si](C)(C)C)cc2)cc1 195809066 AHVNIRKKNVUBAM-UHFFFAOYSA-N 466.814 7.933 0 30 JKAC COc1ccc2c(c1)c(CC(=O)SCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1 608025 GVHKSMYWAFEEBI-UHFFFAOYSA-N 464.974 5.698 0 30 JKAC in-man CCOC(=O)c1sc(SCc2c(Cl)cccc2Cl)c(S(=O)(=O)C(C)C)c1N 1037768 SVFJVKUFFUACEJ-UHFFFAOYSA-N 468.449 5.288 0 30 JKAC CC(C)c1ccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3119884 URLKQCFWVWBSME-UHFFFAOYSA-N 476.089 8.301 0 30 JKAC CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1 141851036 ZBGXUVOIWDMMJE-YQKIBXSDSA-N 492.591 5.630 0 30 JKAC Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(Cl)c(Cl)c1 2161097 FRABYXOWSHFVGB-UHFFFAOYSA-N 462.956 5.526 0 30 JKAC CC[C@@]1(c2cccc(OS(=O)(=O)c3cc(C)c(Cl)cc3Cl)c2)CCCCN(C)C1=O 12366820 AUEUALGVAXXROG-QFIPXVFZSA-N 470.418 5.360 0 30 JKAC CCCN(C)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1[C@]21OC(=O)c2ccccc21 34200637 NRDYAGBYAYPNAQ-WJOKGBTCSA-N 476.576 7.153 0 30 JKAC Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4Oc4ccc(Cl)cc4)cc3)sc2c1 8618284 VWVDDRJHBKZYED-UHFFFAOYSA-N 471.969 7.365 0 30 JKAC O=[N+]([O-])c1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254799759 KYNLDMIOJBNKHP-LEWJYISDSA-N 475.759 7.280 0 30 JKAC C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@]23C)[C@@]1(C)CCC(=O)O 257498259 NXAZWYWJZDFISF-TZEMBWLUSA-N 484.677 6.551 0 30 JKAC CSc1sc(C(=O)Nc2ccccc2Cl)cc1-c1nc(-c2ccc(Cl)cc2)cs1 2154599 YISQHCQBMGGRQM-UHFFFAOYSA-N 477.463 7.820 0 30 JKAC Cc1ccc(OCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)c2c1CCC2 1043361 NMRJFDJXLAAARQ-UHFFFAOYSA-N 484.625 5.052 0 30 JKAC CCOC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 3185796 WRKLJKHMGISXNV-UHFFFAOYSA-N 467.953 5.723 0 30 JKAC COc1ccc(NC(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1OC1CCCC1 8636577 VNKJXNDLRNRPNV-UHFFFAOYSA-N 472.010 7.054 0 30 JKAC Cc1cc(Cl)cc(Cl)c1CN(C)C(=O)c1cnc(Oc2ccccc2)cc1C(F)(F)F 8647714 ZUXVJGOWUUMMGY-UHFFFAOYSA-N 469.290 6.780 0 30 JKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Sc1ccccn1)c1ccccc1 8648811 JCLPCQTUUSVALA-GOSISDBHSA-N 456.411 6.591 0 30 JKAC Cc1c(Cl)cc(S(=O)(=O)O)c(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)c1Cl 38810792 OOMMMPLPKGAEOD-QURGRASLSA-N 455.275 5.521 0 30 JKAC CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(Cl)c(Cl)c1 1037281 OUJYNSLLUMWNHA-UHFFFAOYSA-N 451.828 5.139 0 30 JKAC CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Br)c(C)c1 111893324 NJWTYPIIRUIFEJ-WCWDXBQESA-N 474.315 5.364 0 30 JKAC CCCN(CCC)c1ccc(/N=N/c2c(Br)cc(C)cc2C#N)c(NS(C)(=O)=O)c1 111893666 PRJALBAUHIQRTE-OCOZRVBESA-N 492.443 6.043 0 30 JKAC O=S(=O)(CCN(Cc1cccs1)C(=S)Nc1cccc(F)c1)c1ccc(Cl)cc1 1038081 CNHIZWHOSJXFHW-UHFFFAOYSA-N 469.028 5.214 0 30 JKAC O=C(NCc1sccc1CSc1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 2155214 HRYOQFAXNJTQEE-UHFFFAOYSA-N 456.942 7.034 0 30 JKAC Brc1ccc(-c2ccc(Br)c(Br)c2)cc1Br 2566917 BVGDXTYHVRFEQZ-UHFFFAOYSA-N 469.796 6.404 0 30 JKAC in-vitro CC(=O)N(C(C)=O)c1ccccc1C=Cc1nc2c(C(F)(F)F)cccc2c2c1CCS2 2265279175 AALBLXLMAPFFEQ-UHFFFAOYSA-N 456.489 5.972 0 30 JKAC CC(C)(C)c1ccc(OCCCCNC(=O)c2ccc3ccccc3c2O)c(C2CCCC2)c1 31351458 RYEGPDWPWAYFCQ-UHFFFAOYSA-N 459.630 7.090 0 30 JKAC Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(C)c3c2CCC3)cc1 1043380 AQYKMCLERVPGBZ-UHFFFAOYSA-N 461.505 6.404 0 30 JKAC CC(C)(C)c1cc(OC(=O)c2ccc(Cl)cc2)c(C(C)(C)C)cc1OC(=O)c1ccc(Cl)cc1 3119988 FMRQFGPCMAGLEL-UHFFFAOYSA-N 499.434 8.027 0 30 JKAC O=C(O)c1sc(C2=NO[C@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2 148860428 HJPGBPJVQPGICE-QGZVFWFLSA-N 468.255 5.963 0 30 JKAC Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1csc(Cc2ccsc2)n1 3126620 ITQQDXRAQHFFAG-UHFFFAOYSA-N 496.470 5.629 0 30 JKAC Cc1nc(-c2nc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)cs2)cs1 2153371 JEZYTEDGOJCVQS-UHFFFAOYSA-N 460.009 5.416 0 30 JKAC Clc1cc(Cl)c(NN=C2C(SCc3ccccc3Cl)=Nc3ccccc32)c(Cl)c1 254613087 SPUJWDTUXLFKCR-UHFFFAOYSA-N 481.235 8.093 0 30 JKAC O=C(Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(I)cc1)C1CCC1 1047095 KSRYNEIGGFFKEP-UHFFFAOYSA-N 477.733 5.536 0 30 JKAC CO[C@H](C/C=C/C=C/CC/C=C\C[C@H](C)/C=C\C(=C/C(=O)O)CC(=O)O)/C(C)=C\C=C(/C)C(=O)O 13827514 SHCXABJSXUACKU-RVQGJEIFSA-N 486.605 5.886 0 30 JKAC Cc1cc(C(=O)C[C@H](Sc2ccccc2N)c2c(Cl)cccc2Cl)ccc1Cl 2161466 SULBBQKFKXREAU-NRFANRHFSA-N 450.818 7.644 0 30 JKAC O=C(NC(=O)c1ccccc1Oc1ccc(Cl)cc1Cl)Nc1ccc(F)c(Cl)c1 8616631 HBUSAWMPYMDSSN-UHFFFAOYSA-N 453.684 6.540 0 30 JKAC Fc1cc(-c2nccc(C=Cc3ccc(Cl)cc3Cl)n2)ccc1I 2265276915 RUQCXWWAPHHFIZ-UHFFFAOYSA-N 471.100 6.365 0 30 JKAC Cc1csc2sc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4Cl)n3)c(C)c12 2152602 XGDODFXSVMQUFM-UHFFFAOYSA-N 480.467 7.074 0 30 JKAC Cc1csc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)c1-c1nc2ccccc2s1 8618265 MJUIYNCMOWODEE-UHFFFAOYSA-N 471.607 7.556 0 30 JKAC CC(C)CCCCCCCOC(=O)C[C@H](C(=O)OCCCCCCCC(C)C)S(=O)(=O)O 31489993 QANVQYKQPMHTAM-JOCHJYFZSA-N 478.692 5.713 0 30 JKAC O=C(CSc1nc(SCC(=O)c2ccc(Cl)cc2)c2ccccc2n1)c1ccc(Cl)cc1 2146055 WITDFLZZOIXBFP-UHFFFAOYSA-N 499.444 6.887 0 30 JKAC Oc1c(Cl)cc(Cl)cc1-c1c(Cl)cc(Cl)c(Oc2ccc(Cl)cc2Cl)c1O 13312540 AHLSIYMTIQLHAO-UHFFFAOYSA-N 484.977 8.478 0 30 JKAC biogenic CCCCc1oc2ccc(N)cc2c1C(=O)c1ccc(OC[C@H](C)N(CCCC)CCCC)cc1 95933317 RROFKRHZCNOENY-QFIPXVFZSA-N 478.677 7.258 0 30 JKAC Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1SCc1ccccc1Cl 254736413 AFVGONWLNGCEGV-UHFFFAOYSA-N 453.873 5.576 0 30 JKAC COCCOCOc1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265339948 JBALRFFXKQPVLT-HSCDDBSWSA-N 486.608 6.672 0 30 JKAC CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)c3ccccc3Cl)ccc12 2148446 DQPVOSZESBUUDB-UHFFFAOYSA-N 485.338 7.001 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccc3c(c2)OCO3)cc1 8618203 BBRBXAKWKFITIN-UHFFFAOYSA-N 471.582 5.936 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)OC1CCC(C)CC1)C(=O)O 111849853 CZPKNAHWABNAFE-BCWQXXNBSA-N 464.731 8.627 0 30 JKAC Cn1nc(-c2ccc(-c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3)s2)cc1C(F)(F)F 1038689 GDHABSNGIGWPQK-UHFFFAOYSA-N 494.951 6.253 0 30 JKAC CCOC(=O)[C@H](c1ccccc1)[C@@H](Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1 8629762 HPFTYDULMIGYHR-RTWAWAEBSA-N 482.424 6.619 0 30 JKAC Cc1ccc(OCc2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)c2c1CCC2 8647863 WMQMTOXNANGCSX-UHFFFAOYSA-N 473.573 5.758 0 30 JKAC FC(F)(F)Oc1ccc(-c2noc(-c3cc(-c4ccccc4Cl)oc3C(F)(F)F)n2)cc1 12369517 FCVYEDLAPWICTF-UHFFFAOYSA-N 474.744 7.234 0 30 JKAC Cc1c(C(CSc2ccc(Cl)cc2)=NOCc2ccc(F)cc2Cl)sc2ncnn12 254509774 MUYPLNUNXGDPSC-UHFFFAOYSA-N 481.405 6.258 0 30 JKAC CC(=O)C[C@](CCCCCCCCCCO)(c1ccccc1)c1c(O)c2ccccc2oc1=O 604934807 HKDGYLWDDBQICX-GDLZYMKVSA-N 464.602 6.267 0 30 JKAC Cn1c(CSc2ccnc3cc(Cl)ccc23)nnc1SCC(=O)c1ccc(F)cc1 1028462 OCAKNHZDJWMAEC-UHFFFAOYSA-N 458.971 5.423 0 30 JKAC Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1 1031867 QZBJNXWXBXTYAO-UHFFFAOYSA-N 479.005 6.615 0 30 JKAC CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1 95616593 DKZYXHCYPUVGAF-UHFFFAOYSA-N 487.431 6.044 0 30 JKAC in-vitro CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)C[C@@H](O)[C@]3(C)CC[C@]21C 101706201 RUJQEBHXYLCSKV-USKAAPDXSA-N 470.694 6.413 0 30 JKAC O=[N+]([O-])c1ccc(CON=C(c2ccc(Br)cc2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254395237 GMRXPKUBGDDUFO-FGZHOGPDSA-N 485.765 6.735 0 30 JKAC O=[N+]([O-])c1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254799763 KYNLDMIOJBNKHP-RTWAWAEBSA-N 475.759 7.280 0 30 JKAC Cc1cc(C)c2c(N)c(-c3nnc(SCc4ccccc4)n3Cc3ccccc3)sc2n1 8636989 CDUQDPBSKJIXHQ-UHFFFAOYSA-N 457.628 6.094 0 30 JKAC O=C(O)c1ccccc1/N=N/c1ccc(N(CCBr)CCBr)cc1 95848297 PIQIZIYEJRPTJV-QZQOTICOSA-N 455.150 5.396 0 30 JKAC O=C1C(=NOCc2ccc(Cl)cc2Cl)c2ccccc2N1Cc1ccc(Cl)c(Cl)c1 254339420 BBGUCXLSEGUJLJ-UHFFFAOYSA-N 480.178 6.768 0 30 JKAC Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=N[C@H]2C 3776441 RMSWMRJVUJSDGN-SFHVURJKSA-N 489.088 7.186 0 30 JKAC in-man O=C(CN1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1)N(c1ccccc1)C1CCCCC1 20421574 QFHZTAFMZCTOBW-UHFFFAOYSA-N 476.640 5.223 0 30 JKAC CC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1 1038739 LYBACNFIHGHLEC-UHFFFAOYSA-N 463.568 5.338 0 30 JKAC CC(C)c1ccc(NC(=O)CSc2nccc(-c3cc(-c4ccc(Cl)cc4Cl)no3)n2)cc1 2143856 MBGOFPWDWDYQTI-UHFFFAOYSA-N 499.423 6.960 0 30 JKAC O=C(Nc1ccccc1SCc1ncc(C(F)(F)F)cc1Cl)c1cccc(C(F)(F)F)c1 3046164 YANABBLTTJYGTH-UHFFFAOYSA-N 490.856 7.317 0 30 JKAC CC(C)CCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCC(C)C 34064734 NEBPEJORTDXDMO-UHFFFAOYSA-N 482.790 9.187 0 30 JKAC CCCCCCCCCCCCN[C@@H](CC(=O)O)C(=O)O[C@@H](CCC)CCCCCCCC 215923461 SOMAYYFAESXLCM-UIOOFZCWSA-N 469.751 7.803 0 30 JKAC C[S@](=NS(=O)(=O)c1ccccc1Cl)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 6160372 RLBQYAGIZUGGAF-MUUNZHRXSA-N 468.383 5.392 0 30 JKAC CCOC(=O)C1=NO[C@@H](COc2ccc3ccccc3c2C=NOCc2ccc(Cl)cc2)C1 263630231 PPGRPWXUJBTSTG-HXUWFJFHSA-N 466.921 5.131 0 30 JKAC CC(C)[C@H]1CC[C@H]2[C@]3(C)CC=C4[C@H](CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@@]5(C)C(=O)O)[C@@]3(C)CC[C@]12C 255201825 CDJHWSUBFSVZDX-ORFZOPCBSA-N 472.710 6.060 0 30 JKAC O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)Cl 111409502 LBWRYZYPHNSXRY-GSVOUGTGSA-N 480.526 5.350 0 30 JKAC CCCCCCCCCCCCCCCCCC(=O)[N@+](CC)(CCNCCN)CCC(=O)O 256874642 NOYBMSSCXMVLGU-PMERELPUSA-O 470.763 5.634 0 30 JKAC CCN(CCOC(=O)CCCCC(=O)OCCN(CC)c1cccc(C)c1)c1cccc(C)c1 31374611 GSGOXDRESSXNBM-UHFFFAOYSA-N 468.638 5.303 0 30 JKAC CCOc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12 44710291 NLNVSTLNDJGLTL-UHFFFAOYSA-N 486.013 6.744 0 30 JKAC O=C(CSCc1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 2141986 NDRYOPJQMQVKNY-UHFFFAOYSA-N 451.802 7.342 0 30 JKAC CC[C@@H](c1ccc(OC)cc1)[C@@](O)(c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1 31880813 UGTYAVKTMGGFFJ-XZWHSSHBSA-N 475.629 5.608 0 30 JKAC CO[C@H]1CC[C@H](N(c2cc(C3=CCCCC3)sc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)CC1 253387909 LNYKGELUODVSNS-YSXIEMCBSA-N 459.652 6.521 0 30 JKAC COc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)cc1OCc1ccccc1 8648715 KIGVMFQGGUAHEM-VVFBEHOQSA-N 477.629 7.804 0 30 JKAC CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@@H](C)OCC)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[C@H](C)OCC 33953443 WLQQERQCJCWANE-WJRLDBCJSA-N 498.701 5.857 0 30 JKAC COC(=O)CC[C@@]1(C)[C@H](C(C)C)CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@H]([C@]3(C)CC[C@@H](C(C)(C)O)O3)CC[C@]12C 138648323 FKASLKUKWLCCPI-GVEJJQTFSA-N 490.769 7.169 0 30 JKAC CCCC[Sn](CCCC)(CCCC)O[C@H](CC)OC(=O)/C=C\C(=O)O 223531491 AZHPIRNMWGLFBN-KKHIOJJASA-N 463.203 5.269 0 30 JKAC O=C(NN=Cc1ccc(Cl)cc1Cl)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 254353227 VNUJICSLNDISCF-UHFFFAOYSA-N 479.717 5.427 0 30 JKAC Cc1c(NC(=O)Nc2ccc(Cl)cc2Cl)sc2nc(-c3ccc(Cl)cc3)nn12 1032054 FWVLSBXQTFPLIL-UHFFFAOYSA-N 452.754 6.370 0 30 JKAC O=c1ccn(-c2ccc(F)cc2)nc1-c1ccnc(SCc2c(Cl)cccc2Cl)n1 1324103 WVVKVHIEVJVDPH-UHFFFAOYSA-N 459.333 5.428 0 30 JKAC CCC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)CC)c1 34156530 ALLKLCXORQNSER-UHFFFAOYSA-N 466.706 8.582 0 30 JKAC COc1c(Cl)c(C)c(OC)c(Oc2c(Cl)c(OC)c(Cl)c3c2C(=O)OC3)c1Cl 13382953 NGRMNGAGQYRYKN-UHFFFAOYSA-N 468.116 6.097 0 30 JKAC biogenic CCOc1cc(N(CC)CC)ccc1[C@@]1(c2c(C)n(CC)c3ccccc23)OC(=O)c2ncccc21 31362432 OIIAWEYLHHHZJC-SSEXGKCCSA-N 483.612 6.072 0 30 JKAC CC(C)(C)c1ccc(CN2CCN(CCN[C@@H](Cc3ccccc3)c3ccccc3)CC2)cc1 145554489 SPDBOGJNLLEINL-PMERELPUSA-N 455.690 5.675 0 30 JKAC CC(C)c1ccc(NC(=O)CSc2nccc(-c3cc(-c4ccccc4Cl)no3)n2)cc1 1031781 HFKZIXLFBLMZCU-UHFFFAOYSA-N 464.978 6.306 0 30 JKAC Cn1nc(-c2ccc(-c3ccn(C(=O)c4cccc(C(F)(F)F)c4)n3)s2)cc1C(F)(F)F 1038082 SXYGAPOJXQMPDB-UHFFFAOYSA-N 470.398 5.738 0 30 JKAC COc1cc(-n2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)c(OC)cc1Cl 1041889 BGFOLVNLIUQZBD-UHFFFAOYSA-N 466.946 5.031 0 30 JKAC Clc1ccc(-c2nnc(SC(c3ccccc3)(c3ccccc3)c3ccccc3)[nH]2)cc1 8386364 MSRJTLHNJDEXSE-UHFFFAOYSA-N 453.998 7.209 0 30 JKAC Oc1ccc(/C=C/c2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2O)[C@H]3c2cc(O)cc(O)c2)cc1 110300515 SEFNUEXMMDHMHO-PDCCCBJGSA-N 470.477 5.356 0 30 JKAC biogenic,in-vitro COC(=O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(C(C)(C)C)c1 142675127 FTQWJZNSUVXFBR-UHFFFAOYSA-N 481.536 5.690 0 30 JKAC Cc1nnc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1-c1ccc(OCc2ccccc2)cc1 1324232 CNYPLVPYERCMKI-UHFFFAOYSA-N 498.530 5.904 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(SCc3ccc(Cl)cc3F)n2-c2ccc3c(c2)OCO3)cc1 8618205 CRIPGOVASKDSEO-UHFFFAOYSA-N 496.007 7.045 0 30 JKAC CCOC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 25725723 JRXQPFBKHYDFPV-CUYCEIPOSA-N 461.687 5.102 0 30 JKAC CC(C)c1cc(C2CCCC2)c(O)c(C(c2cc(C(C)C)cc(C3CCCC3)c2O)C(C)C)c1 38644512 GUQPPJSPZYSPPS-UHFFFAOYSA-N 462.718 9.448 0 30 JKAC CN1/C(=C/C=C/C=C/C2=[N+](C)[C@@H]3CCc4ccccc4[C@@H]3C2(C)C)C(C)(C)[C@@H]2c3ccccc3CC[C@H]21 263583998 HMJLXPMMCQONIV-GRPYAHQMSA-N 491.743 7.275 0 30 JKAC CC(C)(C)OC(=O)N1CCN(c2cccc3c2C[C@H](c2cccc4sccc24)S3)CC1 685940166 JKRIJPXWMPGCSN-HSZRJFAPSA-N 452.645 6.348 0 30 JKAC CC(=O)O[C@]12C[C@H](O)CC[C@]1(C)[C@@H]1CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]1C[C@H]2O 2265351839 UWBYRAAUVXABLU-ZSQCDUCPSA-N 462.715 6.125 0 30 JKAC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nonc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 35570611 PVMMAUQTRBJOMP-QRARIYCASA-N 480.693 6.970 0 30 JKAC O=S(=O)(C1=C[C@]23CCC[C@]2(C=C(S(=O)(=O)c2ccc(Cl)cc2)C3)C1)c1ccc(Cl)cc1 1044199 FJGHCDBSJZVGMC-XZOQPEGZSA-N 495.449 5.973 0 30 JKAC CSc1nsc(SC)c1C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3119684 TXQPTVLCOXKRLT-UHFFFAOYSA-N 475.461 5.586 0 30 JKAC COC(=O)c1scc(C)c1NN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 1026566 LVXKJJIVWQXEPC-UHFFFAOYSA-N 454.118 5.080 0 30 JKAC CCn1nc(C)cc1-c1nnc(SCC(=O)c2ccccc2)n1-c1cccc(C(F)(F)F)c1 1047585 XFZWWRNALBOMDO-UHFFFAOYSA-N 471.508 5.453 0 30 JKAC CCOC(=O)C1CCN(c2ccccc2[C@H]2Nc3ccccc3-c3nc4ccccc4n32)CC1 8622530 LWGJHSIQEHBBKC-MHZLTWQESA-N 452.558 5.455 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCCOc1cc(C(F)(F)F)ccn1 12369085 HPXQKKHHPNOSFU-UHFFFAOYSA-N 476.238 5.998 0 30 JKAC CCN1/C(=C/C2=C/C(=C/c3sc4ccccc4[n+]3CC)C[C@@H](C(N)=O)C2)Sc2ccccc21 39440167 CRWNNRQDFRDKPH-UHFFFAOYSA-O 474.675 5.887 0 30 JKAC CC(C)S(=O)(=O)c1csc(NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1Cl 1037735 VYPMJIKJYNMIAN-UHFFFAOYSA-N 462.207 6.188 0 30 JKAC O=S(=O)(Nc1cc(F)ccc1F)c1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 1044973 OMBLCLGLNWTUKU-UHFFFAOYSA-N 487.475 5.593 0 30 JKAC C[C@]12CC[C@@H]3[C@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@]45Br)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 253497945 QCEBRVMVTXSMOA-FNTOUNHSSA-N 489.450 5.122 0 30 JKAC C[C@H](CN1CCN(Cc2ccccc2)CC1)N(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1 20432305 JRVKSHNFZRPZNR-XMMPIXPASA-N 470.661 5.232 0 30 JKAC Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1 2153848 HNLVJPYZGMWPHC-UHFFFAOYSA-N 498.027 5.792 0 30 JKAC O=C(NC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1)Nc1cccc(C(F)(F)F)c1 12368919 YZKJHEIWZWUCLN-UHFFFAOYSA-N 493.816 6.463 0 30 JKAC O=C(N=S1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc(Cl)cc1 20443195 JBZAOXSZKOLNLV-UHFFFAOYSA-N 451.301 5.261 0 30 JKAC C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C(=O)O)CC[C@H]1C 29550728 WCGUUGGRBIKTOS-MGTWAYBYSA-N 456.711 7.090 0 30 JKAC O=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)c1ccc(-c2ccccn2)s1 35601065 BGVNORFZYSAIDY-UHFFFAOYSA-N 455.008 5.078 0 30 JKAC CCC[C@H]1CC[C@H](c2ccc(C(=O)OC3CCC([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 585139112 DHCXQHKQRVGHAQ-JJFDTNOTSA-N 452.723 9.083 0 30 JKAC COc1ccc(C=NNC(=O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cc1OC 12952533 AYYQENDFAGVTFN-UHFFFAOYSA-N 459.329 5.354 0 30 JKAC C[C@@H](c1ccccc1)c1ccc(Nc2ccc(Nc3ccc([C@@H](C)c4ccccc4)cc3)cc2)cc1 33609504 RKMNUEMCLJPQJD-UIOOFZCWSA-N 468.644 9.477 0 30 JKAC Cc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C)c4)c(Cl)c3)cc2Cl)ccc1O 38614367 RKYWHGMMZMVODH-JWTBXLROSA-N 491.378 9.519 0 30 JKAC COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)NC(=O)c1c(F)cccc1Cl 2161398 DIQBGJAZCWRUQA-UHFFFAOYSA-N 482.817 6.261 0 30 JKAC C/C(=C\Cc1c(C)c(O)c2ccccc2c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 4096076 BUFJIHPUGZHTHL-NKFFZRIASA-N 452.723 9.487 0 30 JKAC in-man Cc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc2n1 303238859 KTDGELMONPXSDY-SANMLTNESA-N 452.510 5.078 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)OCC1CCCCC1)C(=O)O 141608678 XUNKDSIHFWBYPM-ONDKDMNRSA-N 464.731 8.628 0 30 JKAC CCCC[Sn](CCCC)(CCCC)c1nc(-c2ccccc2)cn1COC 2265385539 IEKMHNCSVGTDLG-UHFFFAOYSA-N 477.281 6.210 0 30 JKAC COc1ccc([C@H](CC(=O)c2ccccc2)SCc2c(C)c(C)c(C)c(C)c2C)cc1OC 3119265 UZLJDDHLNQIRAJ-LJAQVGFWSA-N 462.655 7.493 0 30 JKAC Cc1ccc2c(c1)CCCN2CC(=O)Nc1ccc(Cl)cc1C(=O)NCc1cccs1 8618208 ANUIXJNHIOHPAS-UHFFFAOYSA-N 453.995 5.031 0 30 JKAC Cc1ccccc1NC(=S)NC(=O)[C@H](CC(C)C)n1c(-c2ccccc2)nc2ccccc2c1=O 33866485 HZBCSJCCLLDNBN-DEOSSOPVSA-N 484.625 5.472 0 30 JKAC CC(=O)Oc1ccc([C@@H]2[C@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 106045530 DCEGDCNFJOXKQY-GMQQYTKMSA-N 493.506 5.679 0 30 JKAC O=C(CSc1nccc(-c2cccs2)n1)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F 1032584 JOIMDJRFGQRJAL-HXUWFJFHSA-N 474.533 5.467 0 30 JKAC CC(=O)N1N=C(c2c(-c3c(Cl)cccc3Cl)noc2C)O[C@H]1c1c(Cl)cccc1Cl 2147840 GOQVOGOCQYBQGH-FQEVSTJZSA-N 485.154 6.503 0 30 JKAC Clc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C=C(c3ccccc3)Nc3ncnn32)cc1 100228856 TVFNLZKMXGSCQM-XMMPIXPASA-N 450.933 5.840 0 30 JKAC O=C(N[C@H](C(=O)O)c1ccc(Cl)cc1Br)OCC1c2ccccc2-c2ccccc21 226748055 WVNFJKOAUWKCOJ-NRFANRHFSA-N 486.749 5.767 0 30 JKAC Clc1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)c(Cl)c1 8636975 YZMUSWXWFUCTLM-UHFFFAOYSA-N 468.236 7.991 0 30 JKAC C=C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1ccnc2ccccc12 39134182 RRISHVSSKVNLMP-UHFFFAOYSA-N 463.584 7.333 0 30 JKAC O=[N+]([O-])c1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254799765 KYNLDMIOJBNKHP-SFTDATJTSA-N 475.759 7.280 0 30 JKAC CSc1sc(-c2ccnc(SCc3c(Cl)cccc3Cl)n2)c2c1C(=O)CCC2 2151992 ZDLIRCCIJBWWGX-UHFFFAOYSA-N 467.468 7.045 0 30 JKAC Cc1ccc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(Cl)cc2)c2c1CCC2 8648380 XOWBPOHWOMDDAK-UHFFFAOYSA-N 481.923 6.749 0 30 JKAC CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1 98088348 OOVOROVEJRZNDO-VMPREFPWSA-N 495.494 7.870 0 30 JKAC C[C@@H](c1ccccc1)N(c1ccc([C@H](C)c2ccccc2)cc1)c1ccc([C@H](C)c2ccccc2)cc1 38645575 CJUSADBOQLQVKK-NLDZOOGBSA-N 481.683 9.890 0 30 JKAC COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1 12369893 RTYWRYOWONQIBE-UHFFFAOYSA-N 478.452 5.265 0 30 JKAC CCCCn1c(C)c([C@@]2(c3c(C)n(CC)c4ccccc34)OC(=O)c3ccccc32)c2ccccc21 31373930 XIWUAIKWSZMVNR-JGCGQSQUSA-N 476.620 7.495 0 30 JKAC CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@H]3C[C@@H]3c3ccccn3)cc2)cc1 200090603 OBGKRTYDTRUMGO-WNQFUHBBSA-N 455.646 6.211 0 30 JKAC Cc1ccc(-n2nc(C(=O)NN=Cc3ccc(Cl)cc3Cl)c3ccccc3c2=O)cc1C 254751077 INTRHXXEESFMCB-UHFFFAOYSA-N 465.340 5.073 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(SCc3ccc(F)cc3)n2-c2ccc3c(c2)OCO3)cc1 8628202 CXGKOGNFUVCAIN-UHFFFAOYSA-N 461.562 6.392 0 30 JKAC CCC[C@@H](CCCN(CC)CCc1ccccc1)OC(=O)c1cc(OC)c(OC)c(OC)c1 33855874 MDAPNGGODHVZQF-QHCPKHFHSA-N 457.611 5.383 0 30 JKAC CO[C@@H]1O[C@](C)([C@H]2CC[C@@]3(C)[C@H]2CC[C@H]2[C@H]3CC[C@H]3C(C)(C)C(=O)CC[C@]23C)CCC1(C)C 87493073 PLWGCEBSSTUWAO-XFODXASBSA-N 458.727 7.418 0 30 JKAC CN(C)c1ccc(C=Nc2sc3c(c2C#N)CCN(c2ncc(C(F)(F)F)cc2Cl)C3)cc1 254840342 BYUMCLACFZUEKJ-UHFFFAOYSA-N 489.954 6.066 0 30 JKAC O=C1OC2(c3cc(Br)c(O)cc3Oc3cc(O)c(Br)cc32)c2ccccc21 31374549 YNBZQSXWRWAXMV-UHFFFAOYSA-N 490.103 5.191 0 30 JKAC FC(F)(F)Oc1ccc(NC(=S)N2CCc3c([nH]c4ccccc34)[C@H]2C(F)(F)F)cc1 1046598 RPOUEXRCPLKMFW-KRWDZBQOSA-N 459.415 5.925 0 30 JKAC O=C(N[C@H](CSCc1cccc2cccnc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 301364321 RIRJEFBSBILBIF-RUZDIDTESA-N 484.577 5.460 0 30 JKAC Clc1ccc(CSc2nccc(-c3csc(COc4cc(Cl)cc(Cl)c4)n3)n2)cc1 2153291 IOVPYFJAQIAASS-UHFFFAOYSA-N 494.856 7.432 0 30 JKAC O=C(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 12340481 UTDGSGKAXCWJSN-UHFFFAOYSA-N 471.331 7.485 0 30 JKAC Cc1nc(-c2cccnc2)nc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl 20412733 NXVUKJYRJVWXRO-UHFFFAOYSA-N 483.325 5.284 0 30 JKAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]4(C)[C@@H]3C(=O)C[C@H]2C1(C)C 137610697 FPIHRFPHZSESSK-IEAIJBKFSA-N 498.748 7.344 0 30 JKAC CCOC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 2265369644 VARVSEQINPNKDM-UBCSRDPNSA-N 458.727 8.570 0 30 JKAC CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)c3ccccc3)ccc12 3126539 HQVCPZDMMGOYMI-UHFFFAOYSA-N 450.893 6.348 0 30 JKAC O=C(CSC(=O)c1sc2ccccc2c1Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2160983 SDNIJZHDHWZOQT-UHFFFAOYSA-N 497.869 7.104 0 30 JKAC Cc1ccc(C(N)=O)cc1/N=N/c1c(O)c(C(=O)Nc2ccc(Cl)cc2)cc2ccccc12 38654156 WOMXYSXYGGUMHS-QVIHXGFCSA-N 458.905 6.274 0 30 JKAC FC(F)(F)c1cc(Cl)c2c([C@@H]3NCCS3)nc(-c3c(Cl)cccc3Cl)n2c1 1076145287 VPCZCJAWJIUEOY-MRXNPFEDSA-N 452.716 6.315 0 30 JKAC CCOc1cc(N(CC)CC)ccc1[C@]1(c2c(C)n(C)c3ccccc23)OC(=O)c2ccccc21 111873320 ZBMDFKAEMYQIHN-SSEXGKCCSA-N 468.597 6.194 0 30 JKAC CC(=O)c1c([C@@H]2[C@H](c3ccccc3)C(c3ccccc3)=NN2c2ccccc2)nn(-c2ccccc2)c1C 12340620 VENLJWQURYBSKK-NDKRRWIDSA-N 496.614 7.133 0 30 JKAC FC(F)(F)c1cc(N2CCN(c3ncc(Cl)cc3C(F)(F)F)CC2)c2ccccc2n1 20443636 VFXARPVHRKARDS-UHFFFAOYSA-N 460.809 5.647 0 30 JKAC CCOC(=O)CSc1nnc(-c2cc(C(C)(C)C)nn2Cc2cccc(C)c2)n1C1CCCCC1 12370085 FIRBGYQSYMIZAO-UHFFFAOYSA-N 495.693 5.956 0 30 JKAC CC(C)CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C 38657077 JDIWRCVIEKCANJ-UHFFFAOYSA-N 460.699 8.384 0 30 JKAC FC(F)(F)c1cccc(NN=C2C(SCc3c(Cl)cccc3Cl)=Nc3ccccc32)c1 254840803 HXHOLQXVXFFTSC-UHFFFAOYSA-N 480.342 7.805 0 30 JKAC CC(/C=C/C=C/C=C/C=C(\C)C(=O)N[C@H](C)CO)=C\[C@H](C)C/C(C)=C/[C@H](C)CCc1ccccc1 263584218 MVUBAIHMYZBKTD-VPBWQZIISA-N 475.717 7.286 0 30 JKAC O=C(NC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1)Nc1cccc(C(F)(F)F)c1 12369021 TWCFFUJQPUDDJY-UHFFFAOYSA-N 458.383 6.415 0 30 JKAC CN(Cc1ccccc1)N1C(=O)[C@](CCCN2CCCCC2)(c2ccccc2)c2ccccc21 2009986 BYHIAFHDNLSFKH-SSEXGKCCSA-N 453.630 5.632 0 30 JKAC CC(C)(C)c1ccc(CN2CCN(C(=O)C[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 31771487 KSSCQOYOOOZQGL-MUUNZHRXSA-N 475.076 6.504 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)O[C@@H](CCC)CCCCC)C(=O)O 141600622 YWQOOLYQWJYRPX-CCGNQRQJSA-N 494.801 9.797 0 30 JKAC CCCC[Sn](CCCC)(CCCC)C1=CCN[C@@H](C(=O)OC(C)(C)C)C1 211295468 XZVVOBJJZMEVHP-XWCOYVICSA-N 472.302 6.005 0 30 JKAC O=S(=O)(c1ccc(Cl)cc1)N1CCc2sccc2[C@H]1c1ccc(OC(F)(F)F)cc1 12368944 FORGNYCVUDTAOS-LJQANCHMSA-N 473.925 5.637 0 30 JKAC O=C(Nc1ccc(Cl)cc1Cl)ON=C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl 254317097 GFZXOCDXYDCBQR-UHFFFAOYSA-N 488.680 7.062 0 30 JKAC Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C=CC(=O)Nc1ccc(Cl)cc1Cl 2265279122 IDLIOZZUIXXDSI-UHFFFAOYSA-N 468.167 6.522 0 30 JKAC CCOC(=O)[C@H]1[C@H]2C[C@@H](C[C@H]2N(Cc2ccccc2)Cc2ccccc2)N1C(=O)OC(C)(C)C 2265343811 FLZIVYBDMVLHBK-CXSMSNRLSA-N 464.606 5.018 0 30 JKAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(F)cc1 12369530 RMKJEAHACSKDQI-UHFFFAOYSA-N 490.844 6.874 0 30 JKAC O=C(CSc1nccc(-c2csc(COc3ccccc3Cl)n2)n1)c1ccccc1 1047822 QQNFRJUIZBUYEQ-UHFFFAOYSA-N 453.976 5.808 0 30 JKAC O=C1OC(c2cccnc2Sc2ccc(Cl)cc2)=N/C1=C\c1ccc(C(F)(F)F)cc1 8626798 ZBQTYUNQXDAROM-PDGQHHTCSA-N 460.864 6.250 0 30 JKAC CC(C)(C)Oc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2583484 YZUVTWQBAVEHKJ-XMMPIXPASA-N 459.542 5.918 0 30 JKAC CCOC(=O)c1sc(SCc2ccccc2)c2c1C[C@@H](c1ccc(OC)cc1)CC2=O 1038023 PGYOUPRWLLLLFP-GOSISDBHSA-N 452.597 6.138 0 30 JKAC Brc1c(Br)c(Br)c2c(c1Br)Oc1ccccc1O2 31333592 AKUPIABWVUYZPX-UHFFFAOYSA-N 499.778 6.635 0 30 JKAC COC(=O)c1ccccc1Sc1nc2sccn2c1C=NOCc1ccc(Cl)cc1Cl 254288188 JRKMYYZADICYQF-UHFFFAOYSA-N 492.409 6.191 0 30 JKAC O=C1CCCC(=O)C1C(c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C1C(=O)CCCC1=O 4396596 XDCAGIOXPITSDT-UHFFFAOYSA-N 480.866 5.579 0 30 JKAC C[C@H](c1ccccc1)c1ccccc1OP(=O)(O)Oc1ccccc1[C@H](C)c1ccccc1 38647835 OBMNOVHUTBFKEB-FGZHOGPDSA-N 458.494 7.548 0 30 JKAC O=S(=O)(NCc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2151804 MECWWZPRTRGRSV-UHFFFAOYSA-N 452.203 5.510 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3169995 BWQBWSOGJLPTSR-UHFFFAOYSA-N 498.210 7.638 0 30 JKAC FC(F)(F)c1ccc(N2CCCN(c3ncnc4scc(-c5ccccc5)c34)CC2)nc1 20406036 OUJDCWJUXHOLCD-UHFFFAOYSA-N 455.509 5.489 0 30 JKAC CCOc1nn(Cc2ccc(/C=C\c3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O 575440637 ZRHXHEBFBOWZRB-OWBHPGMISA-N 459.571 5.641 0 30 JKAC CCCCn1c(C)c([C@]2(c3c(C)n(CC)c4ccccc34)OC(=O)c3ccccc32)c2ccccc21 31373935 XIWUAIKWSZMVNR-YTTGMZPUSA-N 476.620 7.495 0 30 JKAC C[C@H](COC(=O)C(C)(C)Oc1ccc(Cl)cc1)OC(=O)C(C)(C)Oc1ccc(Cl)cc1 31555511 XBGRDKKBYZSYFW-OAHLLOKOSA-N 469.361 5.483 0 30 JKAC CCCC[Sn](CCCC)(CCCC)OC(=O)CCCCCCCC(C)C 198026445 SCYFAAJUMQPMHM-UHFFFAOYSA-M 475.346 8.262 0 30 JKAC COc1ccc(Br)cc1C=CC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 4118259 BGDDMVCOCRZQPD-UHFFFAOYSA-N 471.734 6.226 0 30 JKAC CC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1cc(C)c(Cl)cc1C 8618145 SKYIUNBAOGTAGG-UHFFFAOYSA-N 476.063 6.986 0 30 JKAC COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCC=Cc1ccccc1)=N2 2265279312 QDNFGSIFNAPOKT-HSZRJFAPSA-N 489.641 6.079 0 30 JKAC CCCO[C@@H]1[C@@H](O)[C@@H](OCC)O[C@@H]1[C@@H](COCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1 31291735 UOYOWSGCMGEQHC-JYSSUKAJSA-N 499.431 5.013 0 30 JKAC in-man Cc1ccc(-n2cccc2)c(NC(=S)Nc2ccc(Br)cc2OC(F)(F)F)c1 1046694 CIRAJMSAUFURCE-UHFFFAOYSA-N 470.314 6.256 0 30 JKAC O=C(c1ccc(Cl)cc1)n1cc(Sc2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 2154156 KSHWIRIUXJLOFN-UHFFFAOYSA-N 459.785 7.350 0 30 JKAC COc1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2CCOC(=O)Nc2ccc(Cl)cc2)cc1 12368768 GLTRLFFUVCVLBQ-AZGAKELHSA-N 475.976 5.921 0 30 JKAC C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 14980299 MUCRYNWJQNHDJH-SOTNDVSJSA-N 454.695 7.298 0 30 JKAC biogenic,in-vitro CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(Cl)C1 252428477 HNIYSGXUFDDONC-RQYSAGDGSA-N 465.162 8.401 0 30 JKAC CC(=O)O[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)/C(=C/c5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]12C 253497976 VUCBIDHGTAAXMW-PXPSGYIESA-N 464.646 6.586 0 30 JKAC CCCC[Sn](CCCC)(CCCC)c1nnc(NC(=O)OC(C)(C)C)s1 685939223 MQHQMWSROBMOKV-UHFFFAOYSA-N 490.302 5.941 0 30 JKAC O=C(NCc1ccc(Cl)cc1Cl)c1c(C(F)(F)F)ccnc1Oc1ccc(Cl)cc1 8647724 QLKCBUQGJHFIRQ-UHFFFAOYSA-N 475.681 6.783 0 30 JKAC CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 35570673 XBXOIGGIJQMJBM-VCOXBGKMSA-N 458.727 6.112 0 30 JKAC COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1c(-c2ccccc2)noc1C 1040648 IAEMPBUFIBPORF-UHFFFAOYSA-N 468.431 6.722 0 30 JKAC CC(=O)Oc1c(Br)cc(Cl)cc1C(=S)Nc1ccc(Br)cc1 4215102 NRFGEDASJHBPPN-UHFFFAOYSA-N 463.578 5.578 0 30 JKAC in-man O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Sc2ccc(Cl)cc2)nc1 8629400 LTHPZIJMASUBFA-UHFFFAOYSA-N 455.914 7.142 0 30 JKAC FC(F)(F)c1cccc(NN=C2C(SCc3ccc(Cl)cc3Cl)=Nc3ccccc32)c1 254843232 GWYCXWJCDVQYGO-UHFFFAOYSA-N 480.342 7.805 0 30 JKAC CC(C)(C)C1O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1 3126360 RUSSXYMAIZSPJO-VMPREFPWSA-N 494.631 6.015 0 30 JKAC CCN(CCC(Cl)(CC)CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(C)c1 44709859 CBRFFWMEBAJTJO-OCEACIFDSA-N 451.398 7.986 0 30 JKAC O=C(Nc1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1)c1cc(F)ccc1[N+](=O)[O-] 139670184 CWPSIDSRGSZXDB-UHFFFAOYSA-N 458.445 6.358 0 30 JKAC Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 205043502 DIURRJOJDQOMFC-CONSDPRKSA-N 494.591 6.184 0 30 JKAC O=C(ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1ccccc1Cl 254523192 WJTBPOUHYAAKBO-UHFFFAOYSA-N 459.716 5.755 0 30 JKAC Cc1cc(S(=O)(=O)Cc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)c(C)cc1Cl 1047361 JQBPHVQLUNMKLI-UHFFFAOYSA-N 491.396 5.546 0 30 JKAC Cc1ccc(CON=Cc2c(-c3ccccc3)nn(C)c2Sc2ccc(Br)cc2)cc1 254315900 DZKPXQMCSTYQSZ-UHFFFAOYSA-N 492.442 6.860 0 30 JKAC COc1ccc(CN2CCCCC2)cc1CCNC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 725712382 FLWRVAVLOJESIS-UHFFFAOYSA-N 451.998 5.302 0 30 JKAC CCCN(CCC)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 8626840 KLDOKMGBWGVRBP-QGZVFWFLSA-N 482.260 5.802 0 30 JKAC O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)c1ccc(Cl)s1 12340392 MYUXMRSJPJXQNH-UHFFFAOYSA-N 481.813 6.382 0 30 JKAC COc1ccc2cc(C(=O)[C@@H](C)C=NOCc3ccc(Cl)cc3Cl)ccc2c1Br 254309834 IMZCQQOLZCPSHC-ZDUSSCGKSA-N 495.200 6.939 0 30 JKAC CC(C)(C)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc2c(c1)OCO2 8628205 OSKIYQBDSSALKH-UHFFFAOYSA-N 451.592 5.668 0 30 JKAC O=C(Oc1ccc(C2SCCS2)cc1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 12340597 FNCOTRPDWIXKPH-UHFFFAOYSA-N 453.368 7.077 0 30 JKAC O=C1Nc2c(C(F)(F)F)cccc2[C@@]1(c1ccc(O)cc1)c1ccc(OC(F)(F)F)cc1 2048464840 ZFSRXAHDJSCEDS-HXUWFJFHSA-N 453.338 5.596 0 30 JKAC CC(C)(O)c1ccccc1CC[C@@H](O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1 2265306978 ZSHIDKYITZZTLA-MUUNZHRXSA-N 458.001 6.952 0 30 JKAC CC(C)(C)c1ccc([C@H](O)CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 31597122 DWUQCHRDSFIOAG-GDLZYMKVSA-N 492.654 6.483 0 30 JKAC in-man O=C(N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 708120175 AURCQLTXXIAGBS-QHCPKHFHSA-N 460.917 5.356 0 30 JKAC Cc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)c3ccccc3Cl)ccc12 3180728 PYNAKTLRFANULO-UHFFFAOYSA-N 457.284 6.357 0 30 JKAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@@]6(OC[C@@H](C)CC6=O)[C@@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1 137690708 TUJVKSOFWMFECQ-AFGJNQTRSA-N 472.666 5.544 0 30 JKAC O=C(CSc1nccc(-c2ccc(-c3cccs3)s2)n1)c1ccc(Br)cc1 1039511 HNPSSLPAKLZTGY-UHFFFAOYSA-N 473.442 6.671 0 30 JKAC CCc1cccc(CC)c1NC(=O)NC(=O)c1c(OC)c(Cl)cc(Br)c1OC 1031377 IYNBULGYYCZIHO-UHFFFAOYSA-N 469.763 5.206 0 30 JKAC CN1/C(=C\C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)c2ccccc2)C(C)(C)c2ccccc21 39440151 FNHVNQWFCLSSAD-UHFFFAOYSA-N 459.657 7.644 0 30 JKAC Cc1c(Br)sc2sc(-c3ccnc(SCC(=O)NC(C)C)n3)c(C)c12 1038308 MEECPJPWZRXJIU-UHFFFAOYSA-N 456.456 5.416 0 30 JKAC O=C(CSc1nccc(-c2csc(COc3ccccc3Cl)n2)n1)c1ccc(Cl)cc1 1047823 NJVNNTGQCIZFBS-UHFFFAOYSA-N 488.421 6.461 0 30 JKAC CC(C)=CCC/C(C)=C\Cc1c(O)ccc(-c2oc3cc(O)cc(O)c3c(=O)c2CC=C(C)C)c1O 101151207 GLWAWFMOTOFEGT-GRSHGNNSSA-N 490.596 7.026 0 30 JKAC biogenic CN(N=CCc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ncc(C(F)(F)F)cc1Cl 254443788 JVNJHTCQDZDAFP-UHFFFAOYSA-N 457.839 5.194 0 30 JKAC CCCCCCCCCCc1cc(-c2ccc(Br)s2)sc1-c1cccs1 2525499 PUFUFZGJYNKOQI-UHFFFAOYSA-N 467.563 9.651 0 30 JKAC Cc1c(OP(=O)(O)O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2 96336305 UUQLCIPOFFNXSI-DQCZWYHMSA-N 496.669 8.298 0 30 JKAC O=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccc(F)cc1 1032424 JLOGRSGTULPSBZ-UHFFFAOYSA-N 467.469 5.560 0 30 JKAC c1ccc(S[Sn](Sc2ccccc2)(c2ccccc2)c2ccccc2)cc1 195916169 MFQRPCOSHNBWQG-UHFFFAOYSA-L 491.269 5.828 0 30 JKAC COc1ccc(CCN(C)C)cc1[C@H]1C=C(C)C[C@H](c2cc(CCN(C)C)ccc2OC)C1=C(C)C 223666553 LLYGNRFRSDDNEH-FQLXRVMXSA-N 490.732 6.466 0 30 JKAC O=C(c1ccc(OC(F)(F)F)cc1)N1CCc2sccc2[C@H]1c1ccc(OC(F)(F)F)cc1 12368939 PMQOXGGWYXPTFC-LJQANCHMSA-N 487.421 6.333 0 30 JKAC Cn1ccnc1Sc1cnc(SCc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 12369767 ZTLPFVCWSZRGQF-UHFFFAOYSA-N 459.427 6.627 0 30 JKAC CCOC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C 42784389 OUGGHTYKRMVKJF-AWEZNQCLSA-N 476.360 5.943 0 30 JKAC C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O 95562474 ZNDCXCGTAALLTP-DKYKKQJNSA-N 470.694 6.723 0 30 JKAC O=C(CNc1ccc(-c2ccccc2)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl 8618315 HRBCDQCAGYOWOF-UHFFFAOYSA-N 475.375 6.942 0 30 JKAC O=C(c1cccc(C(F)(F)F)c1)N1CCc2sccc2[C@@H]1c1ccc(OC(F)(F)F)cc1 12368941 JCQICEALYHYTPZ-IBGZPJMESA-N 471.422 6.453 0 30 JKAC CC(C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@@H](C)C[C@@H](C)c1ccccc1S(=O)(=O)O 256113314 YAEVPZJCSWZGTG-DPJVODHMSA-N 494.826 9.240 0 30 JKAC O=C(CSc1nccc(-c2csc(-c3ccccc3)n2)n1)Nc1cc(Cl)cc(Cl)c1 1047806 LILOEJREEQFTPM-UHFFFAOYSA-N 473.410 6.305 0 30 JKAC C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 49708319 HFGSQOYIOKBQOW-FEZPFBHMSA-N 472.710 6.060 0 30 JKAC in-vivo Cc1ccc(I)cc1Cc1ccc(-c2ccc(-c3ccc(F)cc3)cc2)s1 214497369 ITFZMCJVUZJKHY-UHFFFAOYSA-N 484.377 7.725 0 30 JKAC Cc1cc2c(cc1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](C)CC(C)(C)N2CCO 31362614 NPSSNNKRWJZRQW-YOJUGNCBSA-N 461.906 5.965 0 30 JKAC CC[C@H](c1ccc(OC)cc1)[C@@](O)(c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1 31880818 UGTYAVKTMGGFFJ-LOYHVIPDSA-N 475.629 5.608 0 30 JKAC COC(=O)c1scc(C)c1NC(=O)CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1026397 FLXLCZVASOFDEA-UHFFFAOYSA-N 457.417 5.612 0 30 JKAC Brc1cc(Br)cc(-c2ccc(Br)c(Br)c2)c1 111470982 LCVYPBMOMVFNNO-UHFFFAOYSA-N 469.796 6.404 0 30 JKAC FC(F)(F)c1cnc(NN=C(c2ccccc2)c2ncc(C(F)(F)F)cc2Cl)c(Cl)c1 254309180 WCDNNIUIJWDEKG-UHFFFAOYSA-N 479.211 6.686 0 30 JKAC Cn1c(CSCc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccccc1 1038675 CJKAAOZHWGIHOY-UHFFFAOYSA-N 452.630 5.347 0 30 JKAC Cc1cccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc3c(c2)OCO3)c1 8628203 TXGDIDUSEHCZNP-UHFFFAOYSA-N 457.599 6.561 0 30 JKAC ClC1(Cl)CCCC(Br)(Br)C1(Br)Br 111869969 XXBSJXNQJJWTEX-UHFFFAOYSA-N 468.636 5.316 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccc3c(c2)OCO3)cc1 8628198 WOERQPMTCAZKPW-UHFFFAOYSA-N 489.572 6.075 0 30 JKAC CCOC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)[C@H]1CC(=O)Nc1cc(Cl)cc(Cl)c1 1044713 SIYBGVBQHARFNA-SFHVURJKSA-N 481.763 5.476 0 30 JKAC Cc1cc2c3c(c1)c(OS(=O)(=O)c1ccc(C(C)C)cc1)c(-c1ccccc1)c(=O)n3CCC2 3137822 GSCDBFQCXYYHBX-UHFFFAOYSA-N 473.594 5.814 0 30 JKAC C[S@](=NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 4447520 OUOHHQJWKWTVPV-MUUNZHRXSA-N 468.383 5.392 0 30 JKAC CCCN(CCC)CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN(CCC)CCC)ccc1-2 31516262 LWCCLNCBOJNHFX-UHFFFAOYSA-N 492.664 5.019 0 30 JKAC O=C(CSc1nc2ccccc2c(=O)n1CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1041366 IPYXXHZYVLNIBE-UHFFFAOYSA-N 483.376 5.561 0 30 JKAC CCC[C@@H](NC(=O)c1ccc2ccccc2c1O)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC 31375117 YXKKRVMSBXTGPM-MHZLTWQESA-N 475.673 7.856 0 30 JKAC O=C(ON=C(c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1)c1ccccc1 254735846 ZHYQKTKADZNEFS-SFTDATJTSA-N 454.751 6.467 0 30 JKAC O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1 1033966 RXDYWGFQSMJAMB-UHFFFAOYSA-N 497.942 6.694 0 30 JKAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 8648595 NLEPWXGPVDODAQ-UHFFFAOYSA-N 485.346 5.607 0 30 JKAC CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)CCC[C@@]21C 26522830 LYTLCKCMCADGOA-SFMWDCSLSA-N 460.724 6.252 0 30 JKAC COc1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)cc1OCc1ccccc1 12367882 KIGVMFQGGUAHEM-FKAPRUDGSA-N 477.629 7.804 0 30 JKAC O=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1ccc(C(F)(F)F)cc1 1031727 GQFBZWNLQYBZDA-UHFFFAOYSA-N 456.449 5.548 0 30 JKAC COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1cc2ccccc2oc1=O 2161385 CADWMJRAKRIZMQ-UHFFFAOYSA-N 455.388 5.865 0 30 JKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](Sc1ccc(Cl)cc1)c1ccccc1 3135205 LXTLHXHZJYANBP-IBGZPJMESA-N 489.868 7.850 0 30 JKAC Cc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1Sc1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1O 38611953 CIYZCKSPWRANFK-UHFFFAOYSA-N 470.763 9.056 0 30 JKAC Cc1ccc(OCc2nnc(SCC(=O)c3ccc(F)c(F)c3)n2-c2ccccc2)c2c1CCC2 8647872 KGVDGYJXXLFUIS-UHFFFAOYSA-N 491.563 5.897 0 30 JKAC C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 14980294 HFGSQOYIOKBQOW-XOYVNYDSSA-N 472.710 6.060 0 30 JKAC CC(C)CCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCC(C)C 31561740 BTSYMXKTNJMEHM-UHFFFAOYSA-N 496.817 9.577 0 30 JKAC CCCCCC[C@H](CCCCCCCCCCC(=O)OC[C@H](CC)CCCC)OC(C)=O 33605125 DDGZCTKMHAYRKN-KAYWLYCHSA-N 454.736 8.549 0 30 JKAC c1ccc2cc(-c3ccc4ccccc4c3[C@@H]3CCOCCOCCCOCCO3)ccc2c1 263583825 BMLMXHGEPZIPDK-LJAQVGFWSA-N 456.582 6.561 0 30 JKAC CC[C@H](c1ccc(OC)cc1)[C@](O)(c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1 31880826 UGTYAVKTMGGFFJ-IHLOFXLRSA-N 475.629 5.608 0 30 JKAC Cc1nc(CC2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)sc1C(=O)O 725240940 NFWYKECMMXUUGV-UHFFFAOYSA-N 462.571 5.353 0 30 JKAC COc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254734728 UOJQOEARVSIAAS-YADHBBJMSA-N 460.788 7.380 0 30 JKAC Clc1ccc(CSc2nc3ccccc3cc2C=NOCc2ccc(Cl)cc2Cl)cc1 254838882 VJPAYLXUWKQUSC-UHFFFAOYSA-N 487.839 8.038 0 30 JKAC CCCc1ccc(S(=O)(=O)Nc2ncccc2OCc2ccc(Cl)c(Cl)c2)cc1 1043441 XEVXPARNOVMYAZ-UHFFFAOYSA-N 451.375 5.721 0 30 JKAC COC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(C(C)C)cc3)cc2)c(C(F)(F)F)s1 8626529 KGBFKBKELJZHLD-UHFFFAOYSA-N 483.533 6.145 0 30 JKAC COc1c(Cl)cc(Cl)c(OC)c1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 8648820 HBPQKVVZIJFGKX-UHFFFAOYSA-N 477.188 6.692 0 30 JKAC COc1cc(CN(Cc2ccccc2)C(=S)Nc2c(C)cccc2C)cc(OC)c1OC 1026686 AUNBDTPFGAWWRH-UHFFFAOYSA-N 450.604 5.728 0 30 JKAC FC(F)(F)c1cc(-n2c(S)nnc2-c2cccnc2Oc2ccccc2)cc(C(F)(F)F)c1 2161223 KZQSNQIAXCAZKC-UHFFFAOYSA-N 482.409 6.448 0 30 JKAC Cc1cc(SCCS(=O)(=O)CCSc2cc(C)c(Cl)cc2C)c(C)cc1Cl 3171224 OQPJOKKLNZYGAT-UHFFFAOYSA-N 463.517 6.526 0 30 JKAC COc1cc(C[C@@H](C)OC(=O)CCc2cc3ccccc3[nH]2)cc(SC(C)(C)C)c1Cl 2265364142 IIJNAMRTBDSSEG-MRXNPFEDSA-N 460.039 6.828 0 30 JKAC Brc1cc2c(cc1Br)Oc1cc(Br)c(Br)cc1O2 2570853 JZLQUWSWOJPCAK-UHFFFAOYSA-N 499.778 6.635 0 30 JKAC in-vitro O=C(COC(=O)c1cc2ccccc2cc1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 3131737 XVRUKZRVLSMQKR-UHFFFAOYSA-N 479.315 6.406 0 30 JKAC COC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1 605699480 NERYNBJQGGYORQ-OCFXUSKDSA-N 456.508 5.716 0 30 JKAC CCOC(=O)c1c(SC)nc2c(Cl)cccc2c1Sc1c(Cl)cccc1Cl 8648534 FUCQDQDXNUQFMX-UHFFFAOYSA-N 458.819 7.245 0 30 JKAC Cc1cccc(Br)c1[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 616573616 ZMNWNOULKOHBPA-QFIPXVFZSA-N 466.331 5.422 0 30 JKAC COC(Cn1c(SCC(=O)c2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1)OC 1031651 KOTCGQGCOVKWTI-UHFFFAOYSA-N 485.915 5.211 0 30 JKAC C[C@H](C(=O)c1ccc(-c2ccccc2F)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 18164133 LPIVZBXTVCKEIQ-QGZVFWFLSA-N 457.471 5.300 0 30 JKAC Clc1ccc(CSc2nc3ccccc3cc2C=NOCc2ccc(Cl)c(Cl)c2)cc1 254304611 WHFNMKYOXNVLID-UHFFFAOYSA-N 487.839 8.038 0 30 JKAC Cc1nnc(C(C)C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1 604934002 RFEKTEIXVDWMKV-KEZOAJOQSA-N 467.658 5.534 0 30 JKAC Clc1ccc(C2=NC(c3ccc(Cl)c(Cl)c3)N=C(c3ccc(Cl)cc3)S2)cc1 3179663 XHUONSXDFKTWMS-UHFFFAOYSA-N 466.220 7.939 0 30 JKAC FC(F)Oc1ccc(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)cc1 12369473 GJOHCQRFUZLZPF-UHFFFAOYSA-N 464.415 7.285 0 30 JKAC FC(F)(F)c1cnc(N2CCCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1 20405911 NSYIDBCTXLNLQO-UHFFFAOYSA-N 483.774 5.970 0 30 JKAC Fc1c(F)c(F)c(Sc2c(F)c(F)c(F)c(F)c2Br)c(Br)c1F 100068524 IANYUMGYGQRWKT-UHFFFAOYSA-N 487.991 6.476 0 30 JKAC CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@@H](C(C)(C)O)CC[C@]21C 256235055 XJNGQIYBMXBCRU-SBEIYUDISA-N 472.622 5.718 0 30 JKAC endogenous,in-man COc1cc(C2SCCS2)cc(Br)c1OC(=O)c1nn(-c2ccccc2)nc1C 1044521 UXECGUQSCILBEA-UHFFFAOYSA-N 492.420 5.045 0 30 JKAC CCCCCCCCCCCCCCCCCCOc1ccc(NN=C(C#N)C#N)cc1Cl 111487232 ULRBLBJOUQEKLL-UHFFFAOYSA-N 473.105 8.795 0 30 JKAC O=C(c1ccccc1)c1ccc(-c2ccc(C(=O)c3ccccc3)c3ccccc23)c2ccccc12 223628665 AKWGPPSWZPMDDS-UHFFFAOYSA-N 462.548 8.122 0 30 JKAC O=S(=O)(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)c1ccc2c(c1)CCO2 12340487 VETNSOGYVASRHP-UHFFFAOYSA-N 466.411 5.558 0 30 JKAC CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O 14821561 GBANFZMBHZDAOG-UHFFFAOYSA-N 474.597 7.103 0 30 JKAC biogenic CCOc1ccccc1NC(=O)C(=O)Nc1ccc(CCCCCCCCCC(C)C)cc1 38656030 PIPJHDJQUXGVNR-UHFFFAOYSA-N 452.639 6.982 0 30 JKAC Clc1ccc(Sc2nc3sccn3c2C=NOCc2c(Cl)cccc2Cl)cc1 254526800 UFTJAJOFUXITKT-UHFFFAOYSA-N 468.818 7.058 0 30 JKAC CCCCc1ccc(NC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(Cl)ccc2Cl)c(C)c1 12340593 NPRKJTGRIVOTIG-NRFANRHFSA-N 491.419 5.006 0 30 JKAC COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1c(-c2ccccc2)noc1C 12340628 ZNWJUHPIQUDLQG-UHFFFAOYSA-N 452.919 6.071 0 30 JKAC Cc1sc(Cl)cc1C1=C(c2cc(Cl)sc2C)CN(c2ccc3ccccc3c2)C1 223727435 XYQQAGBIIHQFQT-UHFFFAOYSA-N 456.463 8.317 0 30 JKAC COc1cc(C2SCCS2)cc(Br)c1Oc1nc2cc(Cl)ccc2s1 2157998 LEYVLUYMYDQXDS-UHFFFAOYSA-N 474.854 6.992 0 30 JKAC COc1cc2c(cc1OC)[C@H](c1ccccc1Cl)N(C(=O)c1sc3ccccc3c1Cl)CC2 2160904 NBVJCJYMDVKJFU-DEOSSOPVSA-N 498.431 7.013 0 30 JKAC C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc2ccccc2c1I 3139094 CVBDGMMVOGITBE-LLVKDONJSA-N 487.120 6.124 0 30 JKAC COc1cc(C2N=C(c3ccc(Cl)cc3)SC(c3ccc(Cl)cc3)=N2)cc(OC)c1OC 3179653 MOENCTQRCQBPEV-UHFFFAOYSA-N 487.408 6.658 0 30 JKAC Cc1cc(C)c(-n2nnnc2SCC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1 12340417 YIHAJXWCFYTSET-UHFFFAOYSA-N 474.430 5.600 0 30 JKAC Clc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C=C(c3ccccc3)Nc3ncnn32)cc1 100228860 TVFNLZKMXGSCQM-DEOSSOPVSA-N 450.933 5.840 0 30 JKAC C[C@@H]1C=C(N2CCC(CCCC3CCN(C4=CC(C)(C)C[C@H](C)C4)CC3)CC2)CC(C)(C)C1 111417884 VKJSOXIMYQSXHJ-JWQCQUIFSA-N 454.787 8.261 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(I)cc1 12366875 AJYLSZIDMSPONZ-UHFFFAOYSA-N 474.081 5.781 0 30 JKAC Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)O3)[C@@H](O)C2 38643891 PLNCZRAUVTYXPB-WNCULLNHSA-N 490.458 5.086 0 30 JKAC CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)O)c1cccc(Cl)c1Cl 226778507 MUUFCMWYKZQEMA-QFIPXVFZSA-N 456.325 6.000 0 30 JKAC Cc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n1 1037614 ZZZZIBSVRUABIA-UHFFFAOYSA-N 461.387 5.290 0 30 JKAC C[C@H](CCCCCCCCCCCCc1ccc(I)cc1)CC(=O)O 4654847 NPCIWINHUDIWAV-LJQANCHMSA-N 458.424 7.236 0 30 JKAC biogenic,investigational O=C(OC[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 223646769 SPKLXTADUNVTGS-MHZLTWQESA-N 483.520 5.121 0 30 JKAC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC(F)(F)CC(C)(C)O)C[C@@H](O)C[C@H]1O 141008737 RULUGCIDKTYTMP-GMGSXCPUSA-N 452.626 5.950 0 30 JKAC Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(Nc2c(Cl)cccc2Cl)n1 3467423 ZWYLNRCIKPUSID-UHFFFAOYSA-N 471.196 8.131 0 30 JKAC COC(=O)c1cc(-c2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c(C(F)(F)F)s1 8618255 IQAUKEMFUGJOIC-CYBMUJFWSA-N 469.506 5.260 0 30 JKAC CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 263589075 CZCROZIJKBXZDP-DXJRDMNJSA-N 456.667 6.285 0 30 JKAC CN(C)S(=O)(=O)Oc1ccc(-c2noc(-c3ccc(Oc4cc(Cl)cc(Cl)c4)o3)n2)cc1 12369504 GNQXIYCTQPHIRT-UHFFFAOYSA-N 496.328 5.281 0 30 JKAC CC(C)(C)c1ccccc1OP(=O)(Oc1ccccc1C(C)(C)C)Oc1ccccc1C(C)(C)C 33650128 SPUXJWDKFVXXBI-UHFFFAOYSA-N 494.612 9.224 0 30 JKAC CCOC(=O)C1(c2ccc3c(c2)OC[C@H](Cc2ccc(-c4ccccc4)cc2)[C@@H]3O)CCCC1 38801491 SQZMKFMHLWRXHT-CUBQBAPOSA-N 456.582 6.013 0 30 JKAC COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)cc4)c(C)c3)c2c1 669367202 FSYFVPNNUVAJKS-SNAWJCMRSA-N 468.557 5.558 0 30 JKAC CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1 144165471 BZXULBWGROURAF-ZUWPMQRCSA-N 456.711 7.234 0 30 JKAC C[C@]12CC[C@@H]3[C@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@]45Br)[C@H]1CC[C@H]2OC(=O)c1ccccc1 253497947 QCEBRVMVTXSMOA-WQJNKUDRSA-N 489.450 5.122 0 30 JKAC C[C@@H]1[C@H](C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 257515990 PSVZSZBQAZPKNI-ZTEJDJPGSA-N 456.711 7.090 0 30 JKAC biogenic O=C(N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 708120169 AURCQLTXXIAGBS-HSZRJFAPSA-N 460.917 5.356 0 30 JKAC COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc(Cl)cc1Cl 1031248 RRZNVWGQHDWJAS-UHFFFAOYSA-N 482.545 5.388 0 30 JKAC CC(=O)Nc1cc(Cl)c(F)cc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 1037889 WYSNCGDEHHQJKJ-UHFFFAOYSA-N 456.688 5.960 0 30 JKAC CC(C)(C)c1cc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc(C(C)(C)C)c1O 12369451 OXLYXCFUGMTJHR-UHFFFAOYSA-N 469.741 8.256 0 30 JKAC O=C(Oc1ccccc1C(=O)O)c1cccc(N(SC(F)(Cl)Cl)C(F)(F)F)c1 33506133 NBTXKWRXRYHDFF-UHFFFAOYSA-N 458.216 5.637 0 30 JKAC CO[C@H]1O[C@](C)([C@H]2CC[C@@]3(C)[C@H]2CC[C@H]2[C@H]3CC[C@H]3C(C)(C)C(=O)CC[C@]23C)CCC1(C)C 2265378690 PLWGCEBSSTUWAO-AQXAXQDASA-N 458.727 7.418 0 30 JKAC C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O 253590007 OXVUXGFZHDKYLS-WJPGLNHFSA-N 488.709 5.175 0 30 JKAC biogenic OCc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1 34177063 KAERHHNMTJTOOG-UHFFFAOYSA-N 494.598 6.340 0 30 JKAC in-vitro FC(F)(F)c1cc(Nc2nnc(-c3cccnc3Oc3ccccc3)s2)cc(C(F)(F)F)c1 2161256 GXBAHPWGRHWJEJ-UHFFFAOYSA-N 482.409 7.174 0 30 JKAC O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 3126667 FEQIWQBPNLQJOU-UHFFFAOYSA-N 475.784 6.321 0 30 JKAC CCOC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 59531551 VARVSEQINPNKDM-ORRWPPGMSA-N 458.727 8.570 0 30 JKAC COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1cc(C)c(Cl)cc1C 8618141 OCCWUNIXDNMCGQ-UHFFFAOYSA-N 492.062 6.570 0 30 JKAC O=C(OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccc2c(c1)CCO2 8618234 ZOOFJSMRKUIHHD-UHFFFAOYSA-N 456.338 6.276 0 30 JKAC CCCCC[C@H]1CC[C@H](c2ccc(OC(=O)[C@H]3CC[C@H](C4CCC(CCC)CC4)CC3)cc2)CC1 263589267 HNSOCAVSNSWNJJ-NRFUUDPBSA-N 480.777 9.859 0 30 JKAC CC(=O)O[C@H]1CC[C@@]2(C)[C@H]3C(=Nc4ccccc4S[C@H]13)C[C@H]1[C@@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]12 2265351653 PRBVPKJNKXPNOC-INVWRFBCSA-N 495.685 6.359 0 30 JKAC C[n+]1cn(C[C@@H]2[C@H]3c4ccccc4[C@H](c4ccccc43)[C@H]2Cn2c[n+](C)c3ccccc32)c2ccccc21 2265359998 DHGTYZQARGDSGT-IFYYNRDRSA-N 496.658 5.469 0 30 JKAC COc1ccc2c(c1)c(CC(=O)O[C@H]1OC(=O)c3ccccc31)c(C)n2C(=O)c1ccc(Cl)cc1 608088 XYRIRLDHOQSNLW-MHZLTWQESA-N 489.911 5.255 0 30 JKAC in-man O=C(OCc1ccccc1)c1ccc(Sc2ccc(C(=O)OCc3ccccc3)cc2)cc1 12367588 JGTGXMVRFVTGBO-UHFFFAOYSA-N 454.547 6.552 0 30 JKAC COc1ccc(Br)c(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)c1 12369478 OWUJTQCILBRZAR-UHFFFAOYSA-N 467.163 6.212 0 30 JKAC CC(C)[C@@]1(CO)CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]23C)CO1 85511345 BQVXEQCAZJXARL-PDUPCQCTSA-N 470.738 6.808 0 30 JKAC Cn1nc(C(F)(F)F)c(C=NOCc2c(Cl)cccc2Cl)c1Sc1ccc(Cl)cc1 254294939 RAUNUDCPELVCEX-UHFFFAOYSA-N 494.753 7.101 0 30 JKAC CCCCCCC(C)(C)C(=O)O[Sn](CCCC)(CCCC)CCCC 604933947 QKZGMPQLQGERBJ-UHFFFAOYSA-M 461.319 7.872 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1OC 1027417 MNLYTCYQFSXAMY-UHFFFAOYSA-N 451.422 5.607 0 30 JKAC Brc1ccc(N(c2ccc(Br)cc2)c2ccc(C3CCCCC3)cc2)cc1 44069305 RUZLCPOBLTYQSA-UHFFFAOYSA-N 485.263 8.729 0 30 JKAC in-vitro O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1ncc(C(F)(F)F)cc1Cl 3467345 VIZAZUIFIDKIRP-UHFFFAOYSA-N 472.319 7.344 0 30 JKAC O=C(NN=Cc1cccc(C(F)(F)F)c1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13138561 JLDSOEWDSLPMNY-UHFFFAOYSA-N 478.824 5.139 0 30 JKAC COc1cc2c3c(c1O)-c1cc(N(Cc4ccccc4)Cc4ccccc4)ccc1C[C@H]3N(C)CC2 14827590 RILSEMQQYBRWTN-MUUNZHRXSA-N 476.620 6.360 0 30 JKAC biogenic O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(Br)cc1Br 33506148 WMEJWPBOSMFMII-UHFFFAOYSA-N 484.080 6.857 0 30 JKAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21 33928536 ZQQMTQZNBNKPKS-MYYSRTQBSA-N 464.880 5.733 0 30 JKAC C[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)[C@@H]2C[C@@H](O)[C@]1(O)OC3 42875577 JPAXVSRGFJVPEU-XCIUXINDSA-N 488.709 5.622 0 30 JKAC in-vitro Nc1ncc(-c2cnn(C3CCC(O)CC3)c2)c2c(Cl)c(-c3cccc4nnsc34)oc12 95920690 IXXBWYJJOYSCNJ-UHFFFAOYSA-N 466.954 5.075 0 30 JKAC in-vitro COc1ccc(N2C(=O)C=C(c3ccc(F)cc3)C2=CNc2ccc(Cl)c(Cl)c2)cc1 2265279284 DHIIWZJJJMYKBP-UHFFFAOYSA-N 455.316 6.525 0 30 JKAC O=C(OCCSCCS(=O)(=O)c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 3083028 GRZHWGYIUZOAFY-UHFFFAOYSA-N 453.796 5.011 0 30 JKAC CC(C)(C)c1ccc(CN2CCN(C(=O)C[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 31771486 KSSCQOYOOOZQGL-NDEPHWFRSA-N 475.076 6.504 0 30 JKAC C[C@@H](CCc1ccc(O)c(C(C)(C)c2cc(CC[C@H](C)CC(C)(C)C)ccc2O)c1)CC(C)(C)C 38642586 AEDJBDRIBQPIFS-ZEQRLZLVSA-N 480.777 9.434 0 30 JKAC c1ccc(-c2cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(-c3ccccn3)n2)nc1 35654145 MJIFJDSQZXDTOT-UHFFFAOYSA-N 464.532 6.392 0 30 JKAC CC(C)(C)c1cc(Sc2cc(C(C)(C)C)cc(C3CCCCC3)c2O)c(O)c(C2CCCCC2)c1 38644727 QNSYHXDDRBXVHK-UHFFFAOYSA-N 494.785 9.939 0 30 JKAC Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C=NNc1ncc(C(F)(F)F)cc1Cl 254484146 ZXLDMVYNBJLCAW-UHFFFAOYSA-N 475.685 6.076 0 30 JKAC Cc1nc(-c2ccc(Cl)cc2)sc1-c1ccnc(SCC(=O)N(C)c2ccccc2)n1 1043480 FKDSXDWHOYKWNI-UHFFFAOYSA-N 467.019 5.984 0 30 JKAC CCCCc1oc2ccc(N)cc2c1C(=O)c1ccc(OC[C@@H](C)N(CCCC)CCCC)cc1 95933316 RROFKRHZCNOENY-JOCHJYFZSA-N 478.677 7.258 0 30 JKAC Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc12 44320533 UDXMMBRNRUTYAG-MHZLTWQESA-N 451.522 5.683 0 30 JKAC COc1ccc(-c2ccc(NC(=O)Nc3ccc(-c4ccc(OC)cc4OC)cc3)cc2)c(OC)c1 223552580 CHIGZZHCCNSQJC-UHFFFAOYSA-N 484.552 6.699 0 30 JKAC O=C(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)c1ccc(-c2ccccn2)s1 1033605 ZJPIDPAAVYRUHA-UHFFFAOYSA-N 459.918 5.846 0 30 JKAC Cc1cc(S(=O)(=O)Nc2cc(-c3ccc(C(C)(C)C)cc3)sc2C(N)=O)c(C)cc1Cl 8626491 WLMJJEZDWQDZTF-UHFFFAOYSA-N 477.051 5.883 0 30 JKAC COc1ccc(-n2c([C@@H](C)N(C)C(=O)c3ccc(C(C)(C)C)cc3)nc3c(OC)cccc3c2=O)cc1 39124394 BMESIHUXRLBRFS-LJQANCHMSA-N 499.611 5.534 0 30 JKAC CC(C)c1cccc2[nH]c(/C=C/[C@@H](O)C[C@H](O)CC(=O)OC(C)(C)C)c(-c3ccc(F)cc3)c12 585656257 RCPBQRYMSYMPIT-RQEIOMHYSA-N 467.581 5.954 0 30 JKAC FC(F)(F)c1cnc(C=CNc2cccc(Oc3ncc(C(F)(F)F)cc3Cl)c2)c(Cl)c1 2265276336 WLDGMKSVFAWIKZ-UHFFFAOYSA-N 494.222 7.696 0 30 JKAC Nc1ccccc1S[C@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 3135230 WUGGUONGQLCTJD-IBGZPJMESA-N 470.438 6.779 0 30 JKAC CCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCCC)C(=O)O 111891031 FYYGCTQPBDNICZ-HKBQPEDESA-N 480.862 11.650 0 30 JKAC CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]2C1 144165687 BZXULBWGROURAF-RMCIQWIFSA-N 456.711 7.234 0 30 JKAC C=CCSc1ncc(C=NNc2c(Cl)cc(Cl)cc2Cl)n1Cc1ccccc1 254401957 GJZSIQXHKDUCFS-UHFFFAOYSA-N 451.810 6.616 0 30 JKAC CC(C)(O)C(C)(C)OB(O)c1cccc2c1-c1ccccc1C2(c1ccccc1)c1ccccc1 2265362032 BIQPPODHJNTPNT-UHFFFAOYSA-N 462.398 5.303 0 30 JKAC Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13469308 IFCUVUOHKIPBGG-UHFFFAOYSA-N 484.305 5.938 0 30 JKAC CCc1ccc(-n2c(-c3ccc(-c4ccccc4)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 113291488 PZLZJGZGJHZQAU-UHFFFAOYSA-N 457.621 8.128 0 30 JKAC Cc1nc(SCC(=O)C(C)(C)C)nc(OC(=O)N(C)C)c1Cc1c(Cl)cccc1Cl 1044696 ZWLFUUPPQPQBQR-UHFFFAOYSA-N 470.422 5.450 0 30 JKAC Cc1cc(S(=O)(=O)Cc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)c(C)cc1Cl 1047367 ZYFPATWYVXKNBV-UHFFFAOYSA-N 455.190 5.239 0 30 JKAC CCCCCn1cc(C(=O)N[C@]23CC4C[C@@H](C[C@@H](C4)C2)C3)c(=O)c2cc(-c3ccco3)cc(OC)c21 2265364070 NXZZNXUALWSJSD-SFVNJRDPSA-N 488.628 6.159 0 30 JKAC COc1ccccc1C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 1043336 DTSIXDALEURSRB-UHFFFAOYSA-N 467.431 5.301 0 30 JKAC O=C(CCc1ccccc1)c1c(O)c(Cc2ccccc2O)c2c(c1O)Cc1ccccc1O2 2026346 IWPNHPPGEPHKBZ-UHFFFAOYSA-N 452.506 5.906 0 30 JKAC biogenic,in-vitro O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1ccc(Cl)cc1)c1ccccc1 2151315 SJJVCYSHSJMYPC-LJQANCHMSA-N 456.316 7.484 0 30 JKAC CN1CCc2ccccc2[C@@H]1Cc1ccccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 6102556 WGPFYZQLPGSTMJ-QFIPXVFZSA-N 495.859 6.219 0 30 JKAC CC(=O)O[C@]12C[C@@H](O)CC[C@]1(C)[C@@H]1CC[C@@]3(C)[C@@H](CC[C@H]3[C@H](C)CCCC(C)C)[C@@H]1C[C@H]2O 2265351837 UWBYRAAUVXABLU-WJECERMLSA-N 462.715 6.125 0 30 JKAC COc1cc(C[C@H](C)OC(=O)CCc2cc3ccccc3[nH]2)cc(SC(C)(C)C)c1Cl 2265364141 IIJNAMRTBDSSEG-INIZCTEOSA-N 460.039 6.828 0 30 JKAC COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1sc2ccccc2c1Cl 2161393 VXNQIFDFOZELOS-UHFFFAOYSA-N 477.891 7.627 0 30 JKAC CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C/[C@@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)CCC[C@@]21C 26522818 LYTLCKCMCADGOA-POTZVYJBSA-N 460.724 6.252 0 30 JKAC O=C(NN=Cc1cccc(C(F)(F)F)c1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 254763619 LZHWLEUXVCKYTE-UHFFFAOYSA-N 467.274 6.355 0 30 JKAC NC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1026330 ZYWWMVJWQXSOFY-UHFFFAOYSA-N 494.438 5.352 0 30 JKAC O=S(=O)(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Br)c(Cl)s1 1030644 QWPLBCJMQLJGDR-UHFFFAOYSA-N 455.104 5.637 0 30 JKAC O=C(N[C@@H](CCc1cccc(-c2ccccc2)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749285 PJUFZYMKDBFHEX-LJAQVGFWSA-N 477.560 6.278 0 30 JKAC CCCCC[C@H](CC)O[Sn](OC(C)C)(OC(C)C)O[C@H](CC)CCCCC 504285257 PGCMGLRZGNUYHS-GRFKIWPYSA-N 495.333 7.023 0 30 JKAC COc1ccc2c(c1)c(CC(=O)OCOC(=O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 2032252 SPOHBRIBTFAVAK-UHFFFAOYSA-N 491.927 5.200 0 30 JKAC COc1ccc(C2N=C(c3ccc(Cl)cc3)SC(c3ccc(Cl)cc3)=N2)cc1OC 3179647 QFCFEGGWTNTDQK-UHFFFAOYSA-N 457.382 6.650 0 30 JKAC CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C2=NN(C)[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C1 13468677 KHYACKNGUMLYGX-VWTPCGADSA-N 453.430 5.712 0 30 JKAC C[C@@H](CCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)N1CCNCC1 585139118 PZKOMBGRLNICPL-LJAQVGFWSA-N 494.849 8.424 0 30 JKAC Cc1nc(-c2nc(-c3ccnc(SCC(=O)Nc4ccccc4C(F)(F)F)n3)cs2)cs1 2153363 SPVGLFLEKZXLER-UHFFFAOYSA-N 493.561 5.782 0 30 JKAC CC(=O)N1CCN(c2ccc(OC(=O)c3ccc(Oc4cc(Cl)cc(Cl)c4)o3)cc2)CC1 8637244 IGTIZAYKDQMKAI-UHFFFAOYSA-N 475.328 5.266 0 30 JKAC CCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CC)=C2C)Sc2ccccc21 39440197 NHDPUKNGVGWSGK-UHFFFAOYSA-N 471.715 8.122 0 30 JKAC O=C(ON=C(c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 254740196 NNNJJLNQQUWACO-LEWJYISDSA-N 499.748 6.376 0 30 JKAC COC(=O)c1sc(SCCOC(=O)c2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O 2153742 SXWDUKCNQAOZEO-UHFFFAOYSA-N 452.981 5.292 0 30 JKAC FC(F)(F)c1ccc(-c2ncc(-c3ccnc4ccccc34)c(-c3ccc(C(F)(F)F)nc3)n2)cn1 16080518 FBBBZEPOIRRSOR-UHFFFAOYSA-N 497.402 6.853 0 30 JKAC O=C(O)c1sc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2 148860211 HJPGBPJVQPGICE-KRWDZBQOSA-N 468.255 5.963 0 30 JKAC COC(=O)[C@@H](Oc1ccc2cc(/C(N)=N/C(=O)OC(C)(C)C)sc2c1)c1ccc(Cl)cc1 147184693 NWAVEOBEEFKARI-IBGZPJMESA-N 474.966 5.488 0 30 JKAC O=C(ON=Cc1cc2ccccc2nc1SCc1ccc(Cl)cc1)c1cccc(Cl)c1 254347457 DULPXOFXHQXJEX-UHFFFAOYSA-N 467.377 7.025 0 30 JKAC CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2ccccc2)CC1 8637014 NSPGJQDJFNAZPW-UHFFFAOYSA-N 451.617 5.111 0 30 JKAC O=C(N[C@@H](CCc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749113 PCAPTNBGMLTTII-QHCPKHFHSA-N 480.358 5.374 0 30 JKAC CC(=O)c1c([C@@H]2[C@@H](c3ccccc3)C(c3ccccc3)=NN2c2ccccc2)nn(-c2ccccc2)c1C 8636749 VENLJWQURYBSKK-DITALETJSA-N 496.614 7.133 0 30 JKAC O=C(c1cccc(CSc2ccc(Cl)cc2)c1)N1CCN(c2ncccc2C(F)(F)F)CC1 20224072 QZKBDLAUDKYZAH-UHFFFAOYSA-N 491.966 6.009 0 30 JKAC COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 34001444 VINRSRALGHVXRS-HKFHZZIHSA-N 499.560 5.148 0 30 JKAC O=S(=O)(c1ccccc1)[C@@H](C=NOCc1cccc(Cl)c1Cl)c1ccc(Cl)nc1 254492551 JNPBNOYYSRMNCZ-SFHVURJKSA-N 469.777 5.759 0 30 JKAC CC(C)(O)C(C)(C)OB(O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 2265362029 ATXXEZLTQFTUQF-UHFFFAOYSA-N 476.425 5.948 0 30 JKAC COc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n(-c3ccccc3)c(=O)c2cc1OC 1030461 UEEHIUMOKMQGOG-UHFFFAOYSA-N 489.597 5.257 0 30 JKAC CCOC(=O)c1sc(SCc2ccccc2)c2c1-c1sccc1N(C)S2(=O)=O 2152486 HHCNUFUFFDMHBO-UHFFFAOYSA-N 451.616 5.084 0 30 JKAC CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)Oc1ccccc1 31982740 JTNKWPDPEXRFOV-UHFFFAOYSA-N 454.632 9.200 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253609636 WLNARFZDISHUGS-CTOSHDLCSA-N 486.737 7.804 0 30 JKAC O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1S 2018677 OKHDITLYENFQED-UHFFFAOYSA-N 465.992 5.515 0 30 JKAC in-man O=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1cc(Cl)cc(Cl)c1 1031722 JMFWZUBUSUQHLE-UHFFFAOYSA-N 457.342 5.836 0 30 JKAC COc1cc2c(cc1OC)[C@@H](c1cccc(C)c1)N(C(=O)c1sc3ccccc3c1Cl)CC2 2160907 AMKMFNORJJSNBR-RUZDIDTESA-N 478.013 6.668 0 30 JKAC COc1ccc(C(C)=O)cc1CSc1nsc(SCc2cc(C(C)=O)ccc2OC)n1 3170835 HWDYVBDILRNQDK-UHFFFAOYSA-N 474.629 5.545 0 30 JKAC CCCc1c(OCCCOc2ccc3c(=O)c(-c4ccccc4)coc3c2)ccc(C(C)=O)c1O 12366755 BRADAYJNTDDOGW-UHFFFAOYSA-N 472.537 6.169 0 30 JKAC O=c1cc(CSc2nnc(SCc3cccc(C(F)(F)F)c3)s2)c2ccc(O)cc2o1 12370009 XMBZWVFRXIIGMW-UHFFFAOYSA-N 482.530 5.954 0 30 JKAC COc1ccc([C@@H]2C(C#N)=C(n3cccc3)OC3=C2C(=NOCc2ccc(Cl)cc2)CCC3)cc1 254868529 VOTPAMKVXQWIHY-AREMUKBSSA-N 485.971 6.667 0 30 JKAC Cc1cc(Oc2ccc(C(F)(F)F)cc2NC(=O)C(Cl)(Cl)Cl)cc(C)c1Cl 2143720 FMFJTNLSQRCWHN-UHFFFAOYSA-N 461.094 7.077 0 30 JKAC CCCCc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)c1 3137698 VZRVKHJXYLHJNP-UHFFFAOYSA-N 456.611 7.390 0 30 JKAC FC(F)(F)c1cc(N2CCC(C(c3ccccc3)c3ccccc3)CC2)c2cccc(Cl)c2n1 20443792 QKQORUSHFAELLG-UHFFFAOYSA-N 480.961 7.956 0 30 JKAC CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=O)OC)cc4C3(C)C)cc2)cc1 20807443 WFQBYFQCJPHJOY-UHFFFAOYSA-N 469.605 6.359 0 30 JKAC CCCCCCC(=O)OCC(CO)(COC(=O)CCCCCC)COC(=O)CCCCCC 31333417 BXKGEHTYSZRXRV-UHFFFAOYSA-N 472.663 5.506 0 30 JKAC CCCC[Sn](CCCC)(CCCC)OC(=O)CCCCCCC(C)C 198019990 XZEOTXSVDUUCDW-UHFFFAOYSA-M 461.319 7.872 0 30 JKAC Clc1ccc(CON=C2CCCc3c2cc(-c2ccccc2)n3-c2ccc(Cl)cc2)cc1 254835476 GLXSBWKXLIXGJO-UHFFFAOYSA-N 461.392 7.708 0 30 JKAC O=S(=O)(Nc1ccccc1Sc1nc2ccc(Cl)cc2s1)c1ccc2c(c1)CCO2 1031067 BOKXSCDLZASYLX-UHFFFAOYSA-N 475.016 5.837 0 30 JKAC COc1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2CCOC(=O)Nc2ccc(Cl)cc2)cc1 12368767 GLTRLFFUVCVLBQ-AOYPEHQESA-N 475.976 5.921 0 30 JKAC CCOC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1-c1sccc1N(C)S2(=O)=O 2152490 XXSIJPQVPNVKJR-UHFFFAOYSA-N 486.061 5.738 0 30 JKAC Cc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)nc(SCc2c(Cl)cccc2Cl)n1 3180346 RLPPWAFZSMWKBZ-UHFFFAOYSA-N 461.414 6.901 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1C(=O)O 8618107 BKMVHOUZEIQYAV-UHFFFAOYSA-N 465.405 5.296 0 30 JKAC CCCCCC[C@H](CCC)COC(=O)c1ccccc1C(=O)OC[C@@H](CCC)CCCCCC 33609384 OZOBAHCROJBFKA-UIOOFZCWSA-N 474.726 8.774 0 30 JKAC CC(C)[Si](OCc1ccc([C@H](CNC(=O)OC(C)(C)C)C(=O)O)cc1)(C(C)C)C(C)C 200445844 ACVPAFMMIVZKMX-NRFANRHFSA-N 451.680 6.072 0 30 JKAC COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)c1ccc(C(F)(F)F)cc1 2156948 CGPINBFEMWAPAQ-UHFFFAOYSA-N 494.434 6.072 0 30 JKAC COc1ccccc1NC(=O)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 1034768 JAFSTGXBZLSBLK-UHFFFAOYSA-N 459.342 6.742 0 30 JKAC O=c1c(-c2ccccc2)c(OS(=O)(=O)c2ccc(Br)cc2)c2cccc3c2n1CCC3 2243885 ZHLLECQDDGZZKO-UHFFFAOYSA-N 496.382 5.145 0 30 JKAC Cc1c(-c2csc(COc3ccc(C4SCCS4)cc3)n2)sc2ccc(Cl)cc12 12369498 PGUUHYCLNXVNJY-UHFFFAOYSA-N 476.113 8.044 0 30 JKAC CCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCC 196002266 RTSDIJDRLOTGRD-UHFFFAOYSA-L 463.247 6.276 0 30 JKAC O=C(CSc1nncn1-c1ccc(OCc2ccccc2)cc1)Nc1cc(Cl)cc(Cl)c1 1035882 PDTWDBYHUOYEDH-UHFFFAOYSA-N 485.396 5.884 0 30 JKAC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1045749 SMFGKAKOWHRWRF-UHFFFAOYSA-N 462.921 5.422 0 30 JKAC O=C(c1ccc(OC(F)(F)F)cc1)N1CCc2sccc2[C@@H]1c1ccc(OC(F)(F)F)cc1 12368940 PMQOXGGWYXPTFC-IBGZPJMESA-N 487.421 6.333 0 30 JKAC CC(C)(C)OC(=O)NCCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 96331772 CLFMIWUWBOOJLY-HSZRJFAPSA-N 482.577 5.063 0 30 JKAC Brc1ccc(N2CN(c3ccc(Br)cc3)CP(c3ccccc3)C2)cc1 3110396 PRHBLNXBRMPKNT-UHFFFAOYSA-N 490.179 6.218 0 30 JKAC Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)cc3)sc2c1 8617992 SBTMBBAGQKPHBU-UHFFFAOYSA-N 483.829 7.033 0 30 JKAC CCN(CC)c1ccc2c(c1)Oc1ccc(NC3CCCCC3)cc1[C@@]21OC(=O)c2ccccc21 38654969 SJULYDGVHRSHBP-PMERELPUSA-N 468.597 6.845 0 30 JKAC CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1 96032064 BZXULBWGROURAF-ZBNJBJAQSA-N 456.711 7.234 0 30 JKAC Cc1nn(C(C)C)c(C)c1-c1cc(C(=O)NCCc2cn(CCC(C)C)c3ccccc23)n[nH]1 888088299 IHFLKNXHWDPCKE-UHFFFAOYSA-N 460.626 5.444 0 30 JKAC CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1Oc1cc(C)c(Cl)c(C)c1)C(=O)OCC 2142857 WDCVMJPBRJPDLD-UHFFFAOYSA-N 485.886 6.190 0 30 JKAC Cn1c(SCC(=O)N(c2ccccc2)C2CCCCC2)nnc1-c1ccc2ccccc2c1 12340459 IERAIUFQMBPLKC-UHFFFAOYSA-N 456.615 6.093 0 30 JKAC COc1ccccc1N1CCN(C(=O)Nc2c(-c3c(Cl)cccc3Cl)noc2C)CC1 1046565 OQSNYAWVHCKHMH-UHFFFAOYSA-N 461.349 5.320 0 30 JKAC O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H](Sc1ccc(Cl)cc1)c1ccccc1 3135224 RUGSQRJJCPABCI-IBGZPJMESA-N 457.209 7.772 0 30 JKAC N#CC(=Cc1ccccc1OCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 6058742 OPDPFLGSRDSIFT-UHFFFAOYSA-N 478.784 6.564 0 30 JKAC CCCO[C@@H]1[C@@H](O)[C@H](OCC)O[C@@H]1[C@@H](COCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1 31291738 UOYOWSGCMGEQHC-FXEFVXDJSA-N 499.431 5.013 0 30 JKAC in-man CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)O)c1 116543542 CNLSKHCVAUZKTB-UHFFFAOYSA-N 490.769 9.984 0 30 JKAC CCCCn1c(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 254908203 PZTPLMZAIIAXBX-UHFFFAOYSA-N 482.971 7.806 0 30 JKAC CC(C)c1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3119886 LHLCXAHYSOFDAB-UHFFFAOYSA-N 494.079 8.440 0 30 JKAC O=C(COC(=O)c1ccccc1Sc1cccc2ccccc12)c1ccc(Br)cc1 3127005 AFPBPSALJYLDTO-UHFFFAOYSA-N 477.379 6.793 0 30 JKAC O=C(O/C1=C/CCCCCCCC1)C(/C1=C/CCCCCCCC1)/C1=C/CCCCCCCC1 59185200 DAZCQLQQCSUAHO-ACPDLGFYSA-N 468.766 10.286 0 30 JKAC CC1(C)C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 247952264 YOQAQNKGFOLRGT-GXRJCDKZSA-N 458.727 6.112 0 30 JKAC endogenous,in-man CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(C)c3c2CCC3)cc1Cl 1030099 YUOZBEMWCDBUKT-UHFFFAOYSA-N 471.966 5.084 0 30 JKAC CCOC(=O)C(=CNc1ccccc1-c1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)OCC 2163097 BCIAFLINIUCJHE-UHFFFAOYSA-N 463.534 5.123 0 30 JKAC Clc1cccc(CSC2=Nc3ccccc3C2=NNc2c(Cl)cc(Cl)cc2Cl)c1 254289903 MOBLLLAFSIEHDR-UHFFFAOYSA-N 481.235 8.093 0 30 JKAC CC(C)Cc1ccc(C(=O)C[C@@H](Sc2ccccc2N)c2ccc(C(F)(F)F)cc2)cc1 3119665 YNPGUFALLUXDFN-RUZDIDTESA-N 457.561 7.593 0 30 JKAC Clc1ccc(CON=C(CN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1 254838451 LJTWFJKJQBHPHK-UHFFFAOYSA-N 454.401 5.737 0 30 JKAC COC(=O)[C@H](CCC=C(C)C)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 32036951 ZLOYHDGVJFCYJK-RLIKWOGQSA-N 484.721 6.667 0 30 JKAC C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O 38801270 AQUHIKXTCOSRFY-YAMUFALGSA-N 452.679 7.528 0 30 JKAC COc1ccc(-c2ccc(OC)cc2C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1 205474294 DCARDDSXGONREP-UHFFFAOYSA-N 482.708 8.306 0 30 JKAC O=C1C(=NOCc2c(Cl)cccc2Cl)c2ccccc2N1Cc1ccc(Cl)c(Cl)c1 254599972 AFMLUWMNZDMOOU-UHFFFAOYSA-N 480.178 6.768 0 30 JKAC CC(=NOCc1c(Cl)cccc1Cl)[C@@H](C)Sc1ncc(C(F)(F)F)cc1Cl 254841604 YDEGDOYWDYWNBB-SNVBAGLBSA-N 457.732 7.134 0 30 JKAC Clc1ccc(CON=C2CCCc3c2cc(-c2ccccc2)n3-c2cccc(Cl)c2)cc1 254869809 MACMXTJCKURBHM-UHFFFAOYSA-N 461.392 7.708 0 30 JKAC COC(=O)/C(=C\Nc1ccc(Sc2cc(Cl)ccc2Cl)nc1)NC(=O)c1ccccc1 8629526 AGKZLHHHZKROFI-QGOAFFKASA-N 474.369 5.396 0 30 JKAC CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O[C@@H]2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)O 65748823 KPXLSWFJVXGWOV-ISQLDUATSA-N 474.585 5.703 0 30 JKAC in-vitro O=C(ON=C(c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccccc1 254735845 ZHYQKTKADZNEFS-RTWAWAEBSA-N 454.751 6.467 0 30 JKAC CCOC(=O)c1nc(-c2ccccc2)sc1-c1ccnn1C(=O)Nc1ccc(Cl)cc1 1048018 KLDQKPYVLWTTCA-UHFFFAOYSA-N 452.923 5.584 0 30 JKAC N#CC(=Cc1cc([N+](=O)[O-])ccc1Sc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1 6198935 QKLZMKOHJYNQJE-UHFFFAOYSA-N 457.920 5.133 0 30 JKAC CC(C)(C)c1cc2ncnc(N3CCN(c4ncnc5cc(C(C)(C)C)sc45)CC3)c2s1 12340350 NYOLVVYIVLQEQS-UHFFFAOYSA-N 466.680 5.618 0 30 JKAC CCS[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 575124392 JDBLGLZAAWCNMD-JWTUPCLRSA-N 492.637 5.749 0 30 JKAC CCN(C(=O)c1sc2ccccc2c1Cl)[C@H](Cc1ccccc1)c1ccc(OC)cc1 12339694 LTKAFYBFKUCOKI-JOCHJYFZSA-N 450.003 7.009 0 30 JKAC Cc1cccc(Cn2nc(C(C)(C)C)cc2-c2nnc(SCc3ccccc3)n2C2CCCCC2)c1 12370088 CQEFHFALFWHCPN-UHFFFAOYSA-N 499.728 7.593 0 30 JKAC CCOCCOC(=O)Nc1cc(N(CC)CC)ccc1/N=N/c1ccc([N+](=O)[O-])cc1Cl 111412903 BASKGNLLUQTLND-OCOZRVBESA-N 463.922 6.095 0 30 JKAC COc1ccc(C(=NOC(=O)c2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 254733836 ICSWZTZNFSNFLQ-PMACEKPBSA-N 484.335 6.096 0 30 JKAC COC(=O)c1sc(SCCOC(=O)c2ccccc2Cl)c2c1CC(C)(C)CC2=O 2153741 KSHOVCCQHDYOQI-UHFFFAOYSA-N 452.981 5.292 0 30 JKAC O=C(ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc(Cl)cc1Cl 254519505 YBTABZOMNHUSGD-UHFFFAOYSA-N 494.161 6.408 0 30 JKAC COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)NC(=O)c1ccccc1Cl 1040650 TVFPNYJCVAVHLT-UHFFFAOYSA-N 464.827 6.122 0 30 JKAC COc1cc(C2SCCS2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 2151287 WHGXOYLERJXKHP-UHFFFAOYSA-N 481.842 5.357 0 30 JKAC C[C@@H]1[C@H](CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257551194 UBLKZBSRTSLNTC-QNLHJFOUSA-N 472.710 6.062 0 30 JKAC biogenic O=C(Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 35606188 NSOPNIBIAFCETB-UHFFFAOYSA-N 466.411 5.812 0 30 JKAC O=C(COc1ccc(Cl)cc1Cl)Oc1ccc2ccccc2c1C1SCCS1 3046102 CEYRVQADSOAEAK-UHFFFAOYSA-N 451.396 6.610 0 30 JKAC FC(F)(F)c1cc(Oc2ccc(Cl)cc2)ncc1-c1nnc(-c2ccccc2Cl)o1 12368181 AZJIDFAMVJBGNC-UHFFFAOYSA-N 452.219 6.917 0 30 JKAC O=C(CSc1nncn1-c1ccc(OCc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1 12370075 QKIRIGBYPWASRD-UHFFFAOYSA-N 469.488 5.840 0 30 JKAC CC(C)ON=CC(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 254293461 ZZVRMIOJQWPUQU-UHFFFAOYSA-N 477.175 5.904 0 30 JKAC O=C(ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1Cl 254398610 OHAUXBKPCLEXEQ-UHFFFAOYSA-N 493.268 6.120 0 30 JKAC Cc1ccccc1C(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2s1 2160870 BJOPLBDRIMUWRC-UHFFFAOYSA-N 480.433 7.621 0 30 JKAC CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@H](C(C)(C)O)CC[C@@]21C 256235048 XJNGQIYBMXBCRU-MQYHURBZSA-N 472.622 5.718 0 30 JKAC endogenous,in-man O=C1C(=CNc2cccc(Oc3ncc(C(F)(F)F)cc3Cl)c2)CCN1c1ncccn1 2265279089 WGKVNTSLZPJQBY-UHFFFAOYSA-N 461.831 5.069 0 30 JKAC CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2ccccc2s1 3670118 WNZCGCUKFJSRQY-UHFFFAOYSA-N 454.598 5.932 0 30 JKAC CC(=NOC(=O)Nc1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 254500479 AZHXWTQIPCUCOH-UHFFFAOYSA-N 488.318 7.032 0 30 JKAC O=C(NCc1ccc(Cl)cc1Cl)c1cccnc1Sc1cccc(C(F)(F)F)c1 8626724 FTEAVBDFOKQHDH-UHFFFAOYSA-N 457.304 6.488 0 30 JKAC CC(C)CCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCC(C)C 44559750 SKVONPNVOSXTBD-UHFFFAOYSA-N 454.736 8.407 0 30 JKAC Fc1cc(Br)ccc1Oc1ccccc1C=Nc1ccc(I)cc1 254905498 XOHKQRUUZRLSDZ-UHFFFAOYSA-N 496.117 6.736 0 30 JKAC CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2OC(=O)c2ccc(C(C)(C)C)cc2)cc1 3119671 RPVZAMPCWMAWBB-UHFFFAOYSA-N 464.005 7.407 0 30 JKAC CC1(C)C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1 247952280 YOQAQNKGFOLRGT-VJNNSVQKSA-N 458.727 6.112 0 30 JKAC endogenous,in-man CC1(C)CC2(CC(C)(C)c3ccc(OCc4ccccc4)cc32)c2cc(OCc3ccccc3)ccc21 1857787571 ANMWSDBVMLDYQW-UHFFFAOYSA-N 488.671 8.493 0 30 JKAC CC(=O)O[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)/C(=C/c5ccccc5)C[C@@]4(C)[C@H]3CC[C@@]12C 253497975 VUCBIDHGTAAXMW-NCDAVMDQSA-N 464.646 6.586 0 30 JKAC CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl 2148158 FWASLLBULWKJSC-UHFFFAOYSA-N 494.866 6.265 0 30 JKAC C[C@@H]1C=C(N2CCC(CCCC3CCN(C4=CC(C)(C)C[C@@H](C)C4)CC3)CC2)CC(C)(C)C1 111417887 VKJSOXIMYQSXHJ-RPBOFIJWSA-N 454.787 8.261 0 30 JKAC CC(C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@@H](C)c1ccccc1S(=O)(=O)O 256113317 YAEVPZJCSWZGTG-NHUCAYLPSA-N 494.826 9.240 0 30 JKAC CO[C@H]1O[C@](C)([C@H]2CC[C@@]3(C)[C@H]2CC[C@H]2[C@H]3CC[C@@H]3C(C)(C)C(=O)CC[C@]23C)CCC1(C)C 2265378691 PLWGCEBSSTUWAO-CJIHLJCUSA-N 458.727 7.418 0 30 JKAC O=S(=O)(c1ccccc1)[C@H](C=NOCc1cccc(Cl)c1Cl)c1ccc(Cl)nc1 254492549 JNPBNOYYSRMNCZ-GOSISDBHSA-N 469.777 5.759 0 30 JKAC c1ccc(-c2cc(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(-c3ccccn3)n2)nc1 104853826 XDIZQHUPJMQOKY-UHFFFAOYSA-N 480.531 6.517 0 30 JKAC COCOC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 214474814 VAPGGDQZIPSVSB-FIAUVROQSA-N 460.699 6.189 0 30 JKAC COc1ccc([C@H]2C(C#N)=C(n3cccc3)OC3=C2C(=NOCc2ccc(Cl)cc2)CCC3)cc1 254868532 VOTPAMKVXQWIHY-SANMLTNESA-N 485.971 6.667 0 30 JKAC Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)Nc2ccc(Br)c(Cl)c2)c(C)c1C 3161709 SWMJTNBXXMCIKS-UHFFFAOYSA-N 484.821 7.128 0 30 JKAC COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C)cc1 40566722 RDCRFQNJWCYBNC-UHFFFAOYSA-N 455.479 5.330 0 30 JKAC CCCCC[C@H](CC)O[Sn](OC(C)C)(OC(C)C)O[C@@H](CC)CCCCC 504285258 PGCMGLRZGNUYHS-VSODYHHCSA-N 495.333 7.023 0 30 JKAC Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Sc1ccc(Br)cc1 2154130 JHYLVMJKKKFLQJ-UHFFFAOYSA-N 458.324 6.832 0 30 JKAC CC(C)(C)c1ccc(NC(=O)NC(=O)c2csc(-c3ccc(C(F)(F)F)cc3Cl)n2)cc1 12368920 WDCOPGVXIFLERS-UHFFFAOYSA-N 481.927 6.742 0 30 JKAC CCN(CC)c1ccc2c(c1)Oc1ccc(NC3CCCCC3)cc1[C@]21OC(=O)c2ccccc21 38654965 SJULYDGVHRSHBP-SSEXGKCCSA-N 468.597 6.845 0 30 JKAC O=c1c2ccc(Cl)cc2nc(SCc2ccc(Cl)cc2)n1-c1ccc(Cl)c(Cl)c1 3131716 VDKUKUZGUQFMQZ-UHFFFAOYSA-N 482.219 7.292 0 30 JKAC Cc1nc(-c2nnc(SCc3nc(-c4ccc(C5SCCS5)cc4)no3)n2C)cs1 12340380 YXZHYJBMFICEAP-UHFFFAOYSA-N 474.662 5.068 0 30 JKAC COc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(OC)c1 96662648 ANZONXRNCWFEIL-GQCTYLIASA-N 477.990 5.713 0 30 JKAC O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3)no2)n1)Nc1ccc(Cl)cc1 1031787 CYIHHPDJSFZRJY-UHFFFAOYSA-N 457.342 5.836 0 30 JKAC CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1S(=O)(=O)c1ccc(Cl)cc1 2157409 IAMFYDMMWAGPEB-UHFFFAOYSA-N 483.229 5.623 0 30 JKAC O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@H](Sc1ccc(Cl)cc1)c1ccccc1 3135225 RUGSQRJJCPABCI-LJQANCHMSA-N 457.209 7.772 0 30 JKAC CC[C@]1(c2cccc(OS(=O)(=O)c3cc(C)c(Cl)cc3Cl)c2)CCCCN(C)C1=O 12366819 AUEUALGVAXXROG-JOCHJYFZSA-N 470.418 5.360 0 30 JKAC CCOC(=O)C[C@H]1Sc2ccccc2N=C1SCCS(=O)(=O)c1ccc(Cl)cc1 1039130 YSBLQKAQNMYKDO-GOSISDBHSA-N 470.037 5.005 0 30 JKAC O=S(=O)(Nc1ccccc1SCc1cccc(Cl)c1F)c1cc(Cl)sc1Cl 8618211 LCYWJQISYSPYAO-UHFFFAOYSA-N 482.838 6.941 0 30 JKAC CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1 118919928 LVRAKYNQYKVPIK-BSPYNPCNSA-N 458.683 6.365 0 30 JKAC in-vitro Cc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)C 2242135295 NOKGHYXVUFABQO-FQEVSTJZSA-N 460.279 6.449 0 30 JKAC CC(C)c1ccc(NC(=O)CSc2nccc(-c3cc(-c4ccc(Cl)cc4)no3)n2)cc1 1031770 OKIDAGSEGWRHKI-UHFFFAOYSA-N 464.978 6.306 0 30 JKAC COc1ccc2c(c1)c(CC(=O)O[C@@H]1OC(=O)c3ccccc31)c(C)n2C(=O)c1ccc(Cl)cc1 1846459 XYRIRLDHOQSNLW-HHHXNRCGSA-N 489.911 5.255 0 30 JKAC in-man COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)[C@H](c1ccccc1)C1CCCC1 12339113 PUQMYJJCGJVJIG-RUZDIDTESA-N 469.503 7.419 0 30 JKAC CCCC(CCC)C(=O)N[C@@H](c1ccncc1)[C@@H](NC(=O)C(CCC)CCC)c1ccncc1 33874265 KQFHFSAKQRNYHU-UIOOFZCWSA-N 466.670 5.924 0 30 JKAC CC(C)C(c1cc(C(C)(C)C)cc(C2CCCC2)c1O)c1cc(C(C)(C)C)cc(C2CCCC2)c1O 38645255 UQRAQGTURJVHCG-UHFFFAOYSA-N 490.772 9.796 0 30 JKAC CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)O)c1cccc(Br)c1 226780693 XKQLYTGWNRMQOM-JOCHJYFZSA-N 466.331 5.456 0 30 JKAC C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 257418237 FPMQKXQOBKDVHF-WYUGIRIHSA-N 474.726 5.680 0 30 JKAC CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCC(=O)c2ccccc2)n1 2141909 YAWDCPRDABLIAV-UHFFFAOYSA-N 469.682 6.642 0 30 JKAC O=C(OCc1ccc(Cl)cc1)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F 2142863 QBODWJWVXBSXDH-UHFFFAOYSA-N 459.276 6.310 0 30 JKAC C=Cc1c(Br)c(Br)c(Br)c(Br)c1Br 71775089 BMSUWQXMTMGEOM-UHFFFAOYSA-N 498.632 6.142 0 30 JKAC CC(C)c1ccc(C=Cc2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1 2265276297 OLXCUASFRHVQQK-UHFFFAOYSA-N 475.927 6.637 0 30 JKAC O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(C(c2ccccc2)c2ccccc2)CC1 2152428 JCDPRQYNRRGJFB-UHFFFAOYSA-N 459.533 5.938 0 30 JKAC Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1CCCC[C@H]1NC(=O)c1c(-c2ccccc2)noc1C 13465491 XJXRVALPGMGLFK-SZPZYZBQSA-N 484.556 5.084 0 30 JKAC COc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(Cl)cc2[N+](=O)[O-])c1O 111393237 UEOKHCPTIWVVEV-BYYHNAKLSA-N 476.876 6.783 0 30 JKAC O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1c(F)c(Br)cc(F)c1Br 3134052 KNTDLHSVICIWAG-UHFFFAOYSA-N 495.061 5.309 0 30 JKAC O=C(NCc1c(Cl)cccc1Oc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 8618264 KSEPYDVBQCBJMQ-UHFFFAOYSA-N 458.945 7.033 0 30 JKAC COC1(OC)C[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 96029160 DGWBEODODXRBHL-HSLKOAHSSA-N 480.686 5.620 0 30 JKAC in-vitro CCCCCCNCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(CNCCCCCC)c1O 214946489 AQDCSTXFYIVFBO-UHFFFAOYSA-N 497.127 7.677 0 30 JKAC C/C(=C\C[C@]12O[C@]1(C)[C@H](O)c1ccccc1[C@@H]2O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 606560992 CBCKYHVYINCXKR-WYNCJJGUSA-N 470.738 8.070 0 30 JKAC CCCCCc1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 8616658 MOHJAKMOINNFGS-UHFFFAOYSA-N 478.083 5.583 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 33985944 HWVAWHHNNDOXDU-QLTAQHPPSA-N 470.782 8.986 0 30 JKAC Cc1cccc(N=c2oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1C 254450017 BRZIBEYVEMLDNK-UHFFFAOYSA-N 484.559 7.078 0 30 JKAC Cc1cc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3ccc(Cl)c(C)c3)c2)ccc1Cl 8626703 MPYIYHVWLNQWJR-UHFFFAOYSA-N 487.382 5.146 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1619903 WLNARFZDISHUGS-WLRNMZLYSA-N 486.737 7.804 0 30 JKAC CCS[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 116424912 RZVKVTBAQRMTEH-UKROPPAYSA-N 478.654 6.241 0 30 JKAC O=C(ON=C(c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 254853216 FGRWTNWJMIPCPC-NHCUHLMSSA-N 472.741 6.606 0 30 JKAC CC(C)(CC(=O)O)CC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 1032429 KLHPKEVAOSUEQB-UHFFFAOYSA-N 451.470 5.449 0 30 JKAC Clc1ccc(CN2CCCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1Cl 8616645 VZLPRJYXOLHZHT-UHFFFAOYSA-N 469.441 6.377 0 30 JKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(CSc2ccc(Cl)cc2)o1 3169970 KPMNUKFEDFOPIB-UHFFFAOYSA-N 494.844 7.907 0 30 JKAC Clc1ccc(CSc2ncnc3c2sc2nnc(-c4ccccc4)c(-c4ccccc4)c23)cc1 8636629 CPKHXDWRUCPNSY-UHFFFAOYSA-N 497.048 7.914 0 30 JKAC Cc1cccc(Cn2nc(C(C)(C)C)cc2-c2nnc(SCC(=O)O)n2C2CCCCC2)c1 12370086 NPSWWNXGQOAOFM-UHFFFAOYSA-N 467.639 5.478 0 30 JKAC CC(C)C[C@@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1 88323389 RQOWDDLKGBMJFX-HSZRJFAPSA-N 480.448 8.273 0 30 JKAC Cc1ccc(Sc2ncccc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 8649312 VZOACVUBOZAMQY-UHFFFAOYSA-N 456.411 6.831 0 30 JKAC O=C(N[C@H](C(=O)O)c1cccc(Br)c1)OCC1c2ccccc2-c2ccccc21 95748935 UQJPQTKGTUVCOE-NRFANRHFSA-N 452.304 5.114 0 30 JKAC COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1NC(=O)/C=C/CN1CCCCC1 112966702 KGBLVYDMGOOBQF-RMKNXTFCSA-N 469.948 5.155 0 30 JKAC CCCN(CCC)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 12339494 KLDOKMGBWGVRBP-KRWDZBQOSA-N 482.260 5.802 0 30 JKAC CCCC[C@@H](CC)C(=O)Oc1c(Br)cc(Br)cc1Br 33608306 HQVZMRPSXXNTNQ-SECBINFHSA-N 457.000 6.096 0 30 JKAC CC(/C=C/C=C/C=C/C=C(\C)C(=O)N[C@H](C)CO)=C\[C@@H](C)C/C(C)=C/[C@H](C)CCc1ccccc1 263584215 MVUBAIHMYZBKTD-ACAAWJBASA-N 475.717 7.286 0 30 JKAC Cc1c(C(=O)Nc2ccccc2SCc2cccc(Cl)c2F)cnn1-c1ccccc1 1030805 LCIJCRTXDVVXLG-UHFFFAOYSA-N 451.954 6.518 0 30 JKAC CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C2=NN(C)[C@@H](c3ccc(C(F)(F)F)cc3)[C@H]2C1 59607493 KHYACKNGUMLYGX-ULAQWOPESA-N 453.430 5.712 0 30 JKAC CCCCCCCCCOC(=O)C[C@H](C(=O)OCCCCCCCCC)S(=O)(=O)O 100312687 IJBUWXMVBNUVME-HXUWFJFHSA-N 450.638 5.221 0 30 JKAC CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@H](C(C)(C)O)CC[C@]21C 107428507 XJNGQIYBMXBCRU-AWQBVQEQSA-N 472.622 5.718 0 30 JKAC endogenous,in-man COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1 2048487701 WOTRLWMTYJFILI-PXJZQJOASA-N 457.614 6.089 0 30 JKAC O=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 8648597 HQWWNJBHAKGNIW-UHFFFAOYSA-N 485.897 5.055 0 30 JKAC CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 26935046 OUAPNSVTUJNUMW-SVAFSPIFSA-N 456.711 7.378 0 30 JKAC O=C(ON=Cc1cc2ccccc2nc1SCc1ccc(Cl)cc1)c1ccc(F)cc1 254518904 MUJBRXPJMSNATP-UHFFFAOYSA-N 450.922 6.511 0 30 JKAC Cn1nc(C(F)(F)F)c(C=NOCc2ccc(Cl)c(Cl)c2)c1Sc1ccc(Cl)cc1 254800094 QCPIOWVJWNOCSR-UHFFFAOYSA-N 494.753 7.101 0 30 JKAC CCN(C(=O)c1sc2ccccc2c1Cl)[C@@H](Cc1ccccc1)c1ccc(OC)cc1 12339693 LTKAFYBFKUCOKI-QFIPXVFZSA-N 450.003 7.009 0 30 JKAC Cc1nc(-c2ccc(S(=O)(=O)N3CCN(C4c5ccccc5-c5ccccc54)CC3)s2)cs1 19835189 BMHSCVUUBDLZNV-UHFFFAOYSA-N 493.679 5.256 0 30 JKAC CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3C(=O)O[C@@H](C)[C@@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1 141948975 ZBGXUVOIWDMMJE-WUYHRRPDSA-N 492.591 5.630 0 30 JKAC Fc1cccc(Cl)c1CON=C(c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 263627050 PFLJUXYOITWYHT-RBUKOAKNSA-N 493.203 7.620 0 30 JKAC Cc1cc2c3c(c1)c(OS(=O)(=O)c1cccc(C(F)(F)F)c1)c(-c1ccccc1)c(=O)n3CCC2 3137821 SZCRLPAPJQCXJO-UHFFFAOYSA-N 499.510 5.710 0 30 JKAC CCOC(=O)C1=CNCC(C)(C)c2c1[nH]c1cc(N(Cc3ccccc3)Cc3ccccc3)ccc21 95938036 NIKIVKFAVQLZDE-UHFFFAOYSA-N 479.624 6.160 0 30 JKAC Cn1c(-c2ccccc2)c(C(=C2C=CC(CCN)(CCN)C=C2)c2ccccc2Cl)c2ccccc21 299803318 IGVGICFFGCFING-UHFFFAOYSA-N 494.082 7.111 0 30 JKAC CC(=O)O[C@H]1CC[C@@]2(C)[C@H]3C(=Nc4ccccc4S[C@H]13)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]12 2265351655 PRBVPKJNKXPNOC-OTODZIHLSA-N 495.685 6.359 0 30 JKAC Cc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)sc2C)cc1Cl 8636707 WDOXAKQSGRBIBP-UHFFFAOYSA-N 479.049 6.875 0 30 JKAC CC(=O)Oc1ccc([C@@H]2[C@@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 28022388 DCEGDCNFJOXKQY-KWXIBIRDSA-N 493.506 5.679 0 30 JKAC in-vitro Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2Cl)c1Sc1ccc(Cl)cc1 254407747 QVJXAXQOCYRHHV-UHFFFAOYSA-N 474.291 6.088 0 30 JKAC O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl 1024996 LWUVWBGPRPHYRX-UHFFFAOYSA-N 461.292 5.803 0 30 JKAC COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1c(C)cc(C)cc1C 1031385 QOYCAHGXGHERIJ-UHFFFAOYSA-N 455.736 5.007 0 30 JKAC COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1 1031390 PWASOSKUJVPPTM-UHFFFAOYSA-N 482.545 5.388 0 30 JKAC Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1OC(=O)c1ccc(C(F)(F)F)cc1 2152864 GXIFGXYKXBOGIA-UHFFFAOYSA-N 452.432 5.455 0 30 JKAC COCCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(C(C)(C)C)cc1 3119817 CBABLTNOADVXOX-UHFFFAOYSA-N 458.027 5.908 0 30 JKAC CCCCCC(/C=N/NC(=S)N/N=C/C(=C/c1ccccc1)CCCCC)=C\c1ccccc1 17002553 LGNIKDPAZKTRIY-UWZNLZNASA-N 474.718 7.750 0 30 JKAC FC(F)(F)Oc1ccc(NC(=S)N2CCc3c([nH]c4ccccc34)[C@@H]2C(F)(F)F)cc1 1046599 RPOUEXRCPLKMFW-QGZVFWFLSA-N 459.415 5.925 0 30 JKAC COc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 254877474 RVHYMIXRPKDFDK-LEWJYISDSA-N 470.352 6.455 0 30 JKAC c1ccc([C@@H]2[C@@H](CC3SCCCS3)[C@@H](CC3SCCCS3)[C@H]2c2ccccc2)cc1 32141925 QGOGWJZUPAMDKV-USXZWKKNSA-N 472.810 7.973 0 30 JKAC Fc1cccc(Cl)c1CON=Cc1cc2ccccc2nc1SCc1ccc(Cl)cc1 254489715 IFFBKEWKNKNDLF-UHFFFAOYSA-N 471.384 7.524 0 30 JKAC Cc1cc(C(=O)C[C@@H](Sc2ccccc2N)c2c(Cl)cccc2Cl)ccc1Cl 2161471 SULBBQKFKXREAU-OAQYLSRUSA-N 450.818 7.644 0 30 JKAC C[C@H](CCOC(=O)c1ccc(C(=O)O)c(C(=O)OCC[C@@H](C)CC(C)(C)C)c1)CC(C)(C)C 141886566 UVCOMTGXTJUYFT-RTBURBONSA-N 462.627 6.623 0 30 JKAC COc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254734725 UOJQOEARVSIAAS-VXKWHMMOSA-N 460.788 7.380 0 30 JKAC FC(F)(F)c1cccc(CON=Cc2c(-c3ccc(Cl)cc3)nc3sc4c(n23)CCCC4)c1 254816509 QBVFDELZJILBKQ-UHFFFAOYSA-N 489.950 7.165 0 30 JKAC COc1cc(C2SCCS2)cc(Br)c1OC(=O)c1cc2ccccc2s1 2162904 UGSMDUZEJAMSEF-UHFFFAOYSA-N 467.431 6.370 0 30 JKAC CN(C(=O)CCCCCCCC[C@@H](CCCCCCCC(=O)O)OS(=O)(=O)O)c1ccccc1 299754738 NBZOLVDUJOVTHL-QHCPKHFHSA-N 499.670 5.774 0 30 JKAC FC(F)(F)c1cnc(Sc2nc3nccc(C=Cc4ccc(Cl)cc4)n3n2)c(Cl)c1 2265278902 UQXKDWXNXRHDMA-UHFFFAOYSA-N 468.291 6.167 0 30 JKAC CCOC(=O)c1cnc2c(S(=O)(=O)C(C)C)csc2c1Sc1cccc(Cl)c1 1037688 AKJDWKAZRMMNJX-UHFFFAOYSA-N 456.010 5.460 0 30 JKAC Fc1ccc(CSC(=S)N2CCN(C(=S)SCc3ccc(F)cc3)CC2)cc1 1043700 GXTDBCBLCFMEQH-UHFFFAOYSA-N 454.658 5.319 0 30 JKAC Cc1cccc(C)c1N1C(=O)[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC[C@H]2C1=O 8616526 ALVAUFGGYVBFMP-QRVBRYPASA-N 467.409 6.190 0 30 JKAC Cc1nnsc1-c1onc(C)c1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1 12369718 GXQLYRYBZADPHZ-UHFFFAOYSA-N 461.347 5.565 0 30 JKAC Cc1cccc(CON=C(CSc2ccc(Cl)cc2)c2c(C)nc3cc(C)ccn23)c1 254294046 GYLACRDQVRVWPV-UHFFFAOYSA-N 450.007 6.626 0 30 JKAC COc1ccc(Cl)c(OC)c1C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 12339315 PCTGGQGUAWOGHX-UHFFFAOYSA-N 470.753 5.357 0 30 JKAC CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 1042477 RQVCHKZPRRZJCK-INIZCTEOSA-N 462.346 5.175 0 30 JKAC CC1=CC(C)=N/C1=C(/c1ccc(I)cc1)c1c(C)cc(C)n1B(F)F 195921665 NONZAORHPSHZRC-ZCXUNETKSA-N 450.079 5.662 0 30 JKAC Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4cc(Cl)cc(Cl)c4)n3C)s2)no1 2156638 TUORKXFFOJJSQV-UHFFFAOYSA-N 495.417 5.248 0 30 JKAC CCN1C=C/C(=C\C=C\c2cc[n+](CC)c3ccc(C(=O)OC)cc23)c2cc(C(=O)OC)ccc21 39440244 VQWGOLDBICRCBS-UHFFFAOYSA-N 469.561 5.171 0 30 JKAC CC(C)(C)c1ccc([C@H](O)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 72266906 DCWPQKGBKYLNRG-GDLZYMKVSA-N 456.674 6.205 0 30 JKAC in-man N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1N=Cc1ccc(Cl)cc1 254527763 HZFLOIQMVBGDEG-UHFFFAOYSA-N 471.991 8.146 0 30 JKAC Cc1ccc(C(=O)ON=C(c2ccc(Br)cc2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254622567 AOMRXCRQHNMSFF-FGZHOGPDSA-N 468.778 6.776 0 30 JKAC Clc1cc(Cl)cc(N=Nc2cnc(-c3ccncc3)nc2-c2ccc(Br)cc2)c1 263626871 MUDCLEOAFGUOQP-UHFFFAOYSA-N 485.172 7.690 0 30 JKAC Cn1c(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1SCc1ccccc1 1040317 FFHJERALDDOEJB-UHFFFAOYSA-N 474.430 5.075 0 30 JKAC Cc1c(-c2csc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)n2)sc2ccc(Cl)cc12 12369497 FYVNPDGKSKUFQP-UHFFFAOYSA-N 478.775 8.979 0 30 JKAC O=c1cc(CSc2nnc(SCc3c(Cl)cccc3Cl)s2)c2ccc(O)cc2o1 12370010 HBYRKDYNWBFARS-UHFFFAOYSA-N 483.423 6.242 0 30 JKAC COC(=O)c1sc(-c2cccs2)cc1NS(=O)(=O)c1cc(Cl)sc1Cl 8626509 GKSDAILWVXFJNK-UHFFFAOYSA-N 454.403 5.432 0 30 JKAC CCOC(=O)[C@@H](c1ccccc1)[C@H](Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1 8629752 HPFTYDULMIGYHR-LEWJYISDSA-N 482.424 6.619 0 30 JKAC Cc1c(Cl)cccc1/N=N/c1c(O)c(C(=O)Nc2cccc3ccccc23)cc2ccccc12 238790193 VIKWKLAEWVPORA-QNEJGDQOSA-N 465.940 8.328 0 30 JKAC CN(C)C(=O)Oc1nnc(SCc2ccc(Cl)cc2Cl)n1-c1cccc(Cl)c1 1047266 IQOOMOYOUSVCCL-UHFFFAOYSA-N 457.770 5.580 0 30 JKAC O=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1ccc(C(F)(F)F)cc1 1031785 VGWBFJSCVMGIEN-UHFFFAOYSA-N 490.894 6.202 0 30 JKAC COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(C)cc(Br)cc1C 1031324 NQULZQANHJLXAL-UHFFFAOYSA-N 476.154 5.352 0 30 JKAC Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(-c2ccc(C(F)(F)F)cc2)n1 2142110 MBEVHVNVROZKQW-UHFFFAOYSA-N 455.288 7.766 0 30 JKAC O=C(Nc1ccc(OC(F)(F)F)cc1)OCc1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 3467831 XWGMQPVQSCZBBQ-UHFFFAOYSA-N 479.760 7.266 0 30 JKAC CCOC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C 42784388 OUGGHTYKRMVKJF-CQSZACIVSA-N 476.360 5.943 0 30 JKAC ON=C(c1cc2cc(Br)cc(Br)c2o1)c1ccc(Cl)cc1Cl 263627154 RHDXFOINODXMTL-UHFFFAOYSA-N 463.940 6.491 0 30 JKAC CC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C 31391633 OAXZVLMNNOOMGN-UHFFFAOYSA-N 482.790 9.187 0 30 JKAC CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 263589072 CZCROZIJKBXZDP-AXCISTBMSA-N 456.667 6.285 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1cscc1S(=O)(=O)C(C)C 1037715 AWTBWYFBALJCHP-UHFFFAOYSA-N 474.391 5.844 0 30 JKAC Cc1nn(Cc2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)c(C)c1Br 2155299 JFEKAJFPZMLDHW-UHFFFAOYSA-N 469.183 5.398 0 30 JKAC COC(=O)C(=NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl 254379567 CDYMTQKFZUFUQU-UHFFFAOYSA-N 470.618 5.186 0 30 JKAC CS(=O)(=O)c1sc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c1C=CCC2 1038063 CFWQLSGCWKKGFI-UHFFFAOYSA-N 469.428 5.401 0 30 JKAC Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1nc(-c2ccccc2)cs1 1048115 NTEWHUMZNMKBDB-UHFFFAOYSA-N 454.964 5.554 0 30 JKAC COc1ccc(Cc2nnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC 8715260 PAVDJSCODDXPDY-UHFFFAOYSA-N 487.959 6.099 0 30 JKAC CCN1/C(=C/C2=CC3=C/C(=C\c4sc5ccccc5[n+]4CC)CC[C@@H]3CC2)Sc2ccccc21 59436045 IIPWZMYOMZSNPA-UHFFFAOYSA-N 483.726 8.122 0 30 JKAC C/C(=C\C[C@]12O[C@]1(C)[C@H](O)c1ccccc1[C@@H]2O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 606560990 CBCKYHVYINCXKR-LOTRZKGGSA-N 470.738 8.070 0 30 JKAC C[Si](C)(C)N(C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C 196846831 IYFPAFXMTBVFJU-UHFFFAOYSA-N 494.186 7.185 0 30 JKAC O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc2ccccc2oc1=Nc1ccccc1 254834645 NOPSABSUGUBRFJ-UHFFFAOYSA-N 456.505 6.461 0 30 JKAC Cc1onc(-c2ccccc2Cl)c1-c1nc2ccc(I)cc2c(=O)o1 1046116 JFMMZRVWLUZTIE-UHFFFAOYSA-N 464.646 5.076 0 30 JKAC CN1CCc2ccccc2[C@H]1Cc1ccccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 6102552 WGPFYZQLPGSTMJ-JOCHJYFZSA-N 495.859 6.219 0 30 JKAC O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1 1028139 WJLHDOKRJJPUAW-UHFFFAOYSA-N 465.526 5.171 0 30 JKAC CCCCCc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)c(C(=O)OCC)c2)cc1 8626523 IGMSVXVFNQJJOB-UHFFFAOYSA-N 458.624 5.387 0 30 JKAC O=S(=O)(c1ccc(Cl)cc1)N1CCc2sccc2[C@@H]1c1ccc(OC(F)(F)F)cc1 12368945 FORGNYCVUDTAOS-IBGZPJMESA-N 473.925 5.637 0 30 JKAC O=C(Oc1ccc(I)c2cccnc12)c1cc2ccccc2c(Cl)c1O 31372202 QBBMUIJKGPQWFL-UHFFFAOYSA-N 475.669 5.571 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)OCc1ccccc1)C(=O)O 141774962 YCRMSZZTVLDBHO-VEROMBOBSA-N 458.683 8.248 0 30 JKAC FC(F)(F)c1ccc(Oc2ccc(-c3nc(-c4ccc5c(c4)OCCO5)cs3)cc2)nc1 12370090 HVZDQLRABUHNCW-UHFFFAOYSA-N 456.445 6.454 0 30 JKAC CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@]12C 306120799 SHCBCKBYTHZQGZ-VAYMUTATSA-N 476.742 5.471 0 30 JKAC CCC[C@@H]1c2c(C)nn(-c3ccccc3)c2N=C2C(Nc3ccc(OC)cc3)=Nc3ccccc3N21 2106780 YULQBBMERUZHBU-RUZDIDTESA-N 476.584 6.736 0 30 JKAC C[C@H](CCOC(=O)c1ccc(C(=O)O)c(C(=O)OCC[C@H](C)CC(C)(C)C)c1)CC(C)(C)C 141886981 UVCOMTGXTJUYFT-MOPGFXCFSA-N 462.627 6.623 0 30 JKAC CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)COc2ccc(Cl)cc2Cl)s1 1033910 SEAUCGLAXVNXCD-UHFFFAOYSA-N 464.370 5.874 0 30 JKAC CCOC(=O)c1sc(SCc2ccc(Cl)cc2)c(S(=O)(=O)C(C)C)c1-n1cccc1 1037775 YEPDMCGDAXXXIC-UHFFFAOYSA-N 484.064 5.843 0 30 JKAC O=c1[nH]c2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c(=O)n1-c1cccc(Cl)c1 8636624 UAVDSTIACSPZLJ-UHFFFAOYSA-N 482.952 5.671 0 30 JKAC CC(C)(C)C1=C[C@](Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(C(C)(C)C)C(=O)[C@@]2(C(C)(C)C)C[C@@H]12 32253024 TVCORKNXWOISJU-ZCWDHQIGSA-N 494.804 9.170 0 30 JKAC CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 100945653 QGWDYPREORDRIT-AVJZJKPBSA-N 468.678 6.621 0 30 JKAC O=C(N[C@@H](C(=O)O)c1ccc(Cl)cc1Br)OCC1c2ccccc2-c2ccccc21 226748062 WVNFJKOAUWKCOJ-OAQYLSRUSA-N 486.749 5.767 0 30 JKAC CC(C)(C)c1ccc(-c2[nH]nc(NC(=O)c3ccc(Cl)cc3Cl)c2Br)cc1 8637159 XAKDAPAGPGYXKR-UHFFFAOYSA-N 467.194 6.696 0 30 JKAC CCCCCC[C@H](CCCCCCCCCCC(=O)O)C(=O)c1c2ccccc2cc2ccccc12 31291659 JMMLWELOFXAQEI-AREMUKBSSA-N 488.712 9.748 0 30 JKAC COC(=O)c1sc2ccccc2c1OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2162615 IWXOVISRCOKPOD-UHFFFAOYSA-N 462.310 6.177 0 30 JKAC C[C@@H](c1ccccc1)c1ccccc1OP(=O)(O)Oc1ccccc1[C@H](C)c1ccccc1 38647834 OBMNOVHUTBFKEB-SZPZYZBQSA-N 458.494 7.548 0 30 JKAC COc1ccc(CCN(C)C)cc1[C@H]1C=C(C)C[C@@H](c2cc(CCN(C)C)ccc2OC)C1=C(C)C 223666435 LLYGNRFRSDDNEH-WDYNHAJCSA-N 490.732 6.466 0 30 JKAC CCCCCCNC(=O)OCCCCCCNC(=O)OC1CCN(Cc2ccccc2)CC1 8647957 DTEJQIMQUJSAFG-UHFFFAOYSA-N 461.647 5.244 0 30 JKAC Cc1ccc(C(=O)ON=C(c2ccc(Br)cc2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254622573 AOMRXCRQHNMSFF-YADHBBJMSA-N 468.778 6.776 0 30 JKAC CC1(C)CC(C(=O)OCCCCCCCCOC(=O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 31351765 VARGBNQSQQAYGN-UHFFFAOYSA-N 480.734 5.527 0 30 JKAC CC1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 34013661 FNRBOAGVUNHDIL-LMZUXBMISA-N 456.711 6.320 0 30 JKAC in-vitro O=C(c1ccccc1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 1043641 MQFOZFCAWOISRC-UHFFFAOYSA-N 465.415 5.008 0 30 JKAC Cc1ccn2c(C(CSc3ccc(Cl)cc3)=NOCc3ccc(F)cc3)c(C)nc2c1 254508857 ZIEIICDSOYJARQ-UHFFFAOYSA-N 453.970 6.457 0 30 JKAC CCCCN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 3138246 FEUSIKWECNSVOC-MRXNPFEDSA-N 468.233 5.412 0 30 JKAC Cc1ccc2nc(SCC(=O)C(C)(C)C)n(-c3ccc(Br)c(C)c3)c(=O)c2c1 2152652 NDMLTXIVAQXCMU-UHFFFAOYSA-N 459.409 5.472 0 30 JKAC Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1 8618192 AGWPIHNMFIMIPO-UHFFFAOYSA-N 477.486 6.484 0 30 JKAC COC(=O)[C@H](Oc1ccc2cc(/C(N)=N/C(=O)OC(C)(C)C)sc2c1)c1ccc(Cl)cc1 147184866 NWAVEOBEEFKARI-LJQANCHMSA-N 474.966 5.488 0 30 JKAC O=C(ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1 254827283 OPEULGPEXWMZPF-UHFFFAOYSA-N 458.823 5.467 0 30 JKAC CCOC(=O)c1c(C)oc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 1047143 XBWXNKMPLIKNJW-UHFFFAOYSA-N 467.465 5.560 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1 18177383 FEXUCRXJGYCZBV-UHFFFAOYSA-N 485.293 5.333 0 30 JKAC C[C@@H](c1ccccc1)c1ccc(OP(=O)(O)Oc2ccc([C@@H](C)c3ccccc3)cc2)cc1 38647827 CKFVRNZEOLGLQG-VXKWHMMOSA-N 458.494 7.548 0 30 JKAC O=S(=O)(Cc1csc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1)c1ccc(Cl)cc1 12369190 KTTWKBCNQOHGEP-UHFFFAOYSA-N 486.751 6.763 0 30 JKAC CCCCCn1c(O)nnc1SCc1csc(COc2ccc(C3SCCS3)cc2)n1 12369678 LKZGXUGRLWXYMA-UHFFFAOYSA-N 494.733 5.980 0 30 JKAC CSc1nccc(-c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)n1 1040305 FSESINOLYNLIPB-UHFFFAOYSA-N 499.483 5.765 0 30 JKAC FC(F)(F)c1ccccc1NC(=S)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1 2148396 VMYKKFPWAXLQGM-LJQANCHMSA-N 452.954 6.765 0 30 JKAC CC(C)(C)c1cc(-c2csc(COc3ccc(C4SCCS4)cc3)n2)cc(C(C)(C)C)c1O 12369460 VPEAQULCJWSRDD-UHFFFAOYSA-N 499.767 8.168 0 30 JKAC Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@@H](C)c1ccccc1 112947151 GQBRZBHEPUQRPL-IBGZPJMESA-N 482.536 6.743 0 30 JKAC C[C@H](CCOC(=O)c1cc(C(=O)OCC[C@H](C)CC(C)(C)C)ccc1C(=O)O)CC(C)(C)C 141886358 UVCOMTGXTJUYFT-RBUKOAKNSA-N 462.627 6.623 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(C)cc1 1027391 BEZHBIHENGWZFQ-UHFFFAOYSA-N 471.478 5.455 0 30 JKAC Cc1cc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)c(C)cc1Cl 1048355 QGZWOWJPFMMXKI-UHFFFAOYSA-N 470.447 5.121 0 30 JKAC CO[C@@H](C/C=C/C=C/CC/C=C\C[C@H](C)/C=C\C(=C/C(=O)O)CC(=O)O)/C(C)=C\C=C(/C)C(=O)O 13827511 SHCXABJSXUACKU-RSBXTYMBSA-N 486.605 5.886 0 30 JKAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21 33928537 ZQQMTQZNBNKPKS-OWJWWREXSA-N 464.880 5.733 0 30 JKAC Cc1c(C(=O)NCCSCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1 8618213 FQMLIOWKWPSVFW-UHFFFAOYSA-N 453.917 5.516 0 30 JKAC Cc1ccc(OCc2nnc(SCc3c(F)cccc3Cl)n2-c2ccccc2)c2c1CCC2 8647869 LFKPUUBBLCLJSC-UHFFFAOYSA-N 480.008 6.728 0 30 JKAC FC(F)(F)c1ccc(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)cc1 12369443 UARAZZZWKACWJJ-UHFFFAOYSA-N 466.406 7.702 0 30 JKAC Fc1ccc(OCc2ccccc2)c(C2=NN(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1 8647763 XPTNEOXHSOEIRP-MHZLTWQESA-N 490.500 7.779 0 30 JKAC CCCCCC(=O)NCCCCCC(=O)NCCCNCCCCCCCCCCCCN 31351952 RYRBLABDYLACMW-UHFFFAOYSA-N 468.771 5.199 0 30 JKAC COc1ccc(-n2c(SCC(=O)c3ccc(-c4ccccc4)cc3)nnc2-c2ccncc2)cc1 8715199 MOVSHMXMUNSROI-UHFFFAOYSA-N 478.577 5.980 0 30 JKAC CC(C)(C)c1ccc(C=NNC(=O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cc1 8762930 CVXKSLXPOGNBQU-UHFFFAOYSA-N 455.385 6.634 0 30 JKAC CCN1/C(=C/C2=C(C)/C(=C/c3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21 39440241 KRUMAOAYAATJRM-UHFFFAOYSA-N 473.731 8.202 0 30 JKAC O=C1C(=NOCc2c(Cl)cccc2Cl)c2ccccc2N1Cc1c(Cl)cccc1Cl 254440895 MEIWOQCUHVHDIN-UHFFFAOYSA-N 480.178 6.768 0 30 JKAC Cc1ccc(CNc2ccc(Cl)cc2)c(/C=C\N)c1Nc1ncccc1-c1nc[nH]c2ncnc1-2 725421177 GRHYMEUKCWYHGW-KHPPLWFESA-N 482.979 5.613 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=O)c1ccc(-c2ccc(Cl)cc2)s1 8648599 QTMYODVFMUAUDV-UHFFFAOYSA-N 491.783 6.909 0 30 JKAC CC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)S/C(=C/c1ccccc1)C(=O)N2c1ccccc1 12340682 KWXDMXRIRXSBKW-YHHBSCGTSA-N 492.025 6.228 0 30 JKAC O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1 12369364 SNRGDQXZHAGWQO-UHFFFAOYSA-N 476.890 5.119 0 30 JKAC O=C(CCSCc1c(F)cccc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20224089 CFNBUQSECVRBOQ-UHFFFAOYSA-N 496.357 5.518 0 30 JKAC O=C(OC(=Cc1nccn1Cc1ccccc1Cl)c1ccc(F)cc1)c1ccc(F)cc1 2265369637 ULPQGOMRMNCBMS-UHFFFAOYSA-N 450.872 6.218 0 30 JKAC Clc1ccc(CSc2nnc(-c3ccco3)n2-c2ccc3c(c2)OCCO3)c(Cl)c1 1035886 DPNCWAXRLTVXNF-UHFFFAOYSA-N 460.342 5.898 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=CC[C@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 4284651 GYUGTSINMCTVDX-YNTVXOASSA-N 488.756 9.174 0 30 JKAC CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)[C@H](c3ccccc3)C3CCCC3)cc12 8647787 ASZPOBPCILUJHB-GDLZYMKVSA-N 481.592 6.995 0 30 JKAC CCN(CC)c1ccc(/C(=C2\C=C(C)C(=O)C(C(=O)O)=C2)c2cc(C)c(O)c(C(=O)O)c2)c(Cl)c1 38611098 NLLQYOGZDSLZQG-HAVVHWLPSA-N 495.959 5.240 0 30 JKAC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(F)(F)CC(C)(C)O)C[C@@H](O)C[C@H]1O 141009103 RULUGCIDKTYTMP-SBJNLCDPSA-N 452.626 5.950 0 30 JKAC COc1ccc(C(=NOC(=O)c2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 254733837 ICSWZTZNFSNFLQ-UXHICEINSA-N 484.335 6.096 0 30 JKAC COc1ccc(-c2ccnc(SCC(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C(F)(F)F)n2)cc1 1032751 LSIPFBBIMNWNNY-HSZRJFAPSA-N 498.530 5.414 0 30 JKAC CCOC(=O)c1c(Cl)nc2c(F)c(Br)c(I)cc2c1Cl 2265364175 OMRBJBCSJZKBIO-UHFFFAOYSA-N 492.897 5.225 0 30 JKAC O=C(CSCc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 2141995 LHJPBEVOVFNLOD-UHFFFAOYSA-N 486.247 7.995 0 30 JKAC CSc1sc(-c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)c2c1C(=O)CCC2 1038124 DGGJIQFHJIQSNF-UHFFFAOYSA-N 461.033 6.074 0 30 JKAC O=S(=O)(c1ccccc1)[C@H](C=NOCc1ccc(F)cc1Cl)c1ccc(Cl)nc1 254618932 VHFADMHTNQHFTO-LJQANCHMSA-N 453.322 5.245 0 30 JKAC CC(=NOCc1c(Cl)cccc1Cl)[C@H](C)Sc1ncc(C(F)(F)F)cc1Cl 254841602 YDEGDOYWDYWNBB-JTQLQIEISA-N 457.732 7.134 0 30 JKAC C[C@H]1[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C(=O)O 257515988 PSVZSZBQAZPKNI-KURUATBESA-N 456.711 7.090 0 30 JKAC biogenic O=C(NCc1cc(F)cc2c1OCOC2)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 1030267 ZLVJRWSVIZUPSI-UHFFFAOYSA-N 455.791 5.554 0 30 JKAC CCC[C@H](C)c1cc(Sc2cc([C@H](C)CCC)cc([C@@H](C)CCC)c2O)c(O)c([C@@H](C)CCC)c1 31350099 FLLOPEDWTVKHRZ-KIHHCIJBSA-N 498.817 10.863 0 30 JKAC O=C1C(=NOCc2ccc(Cl)cc2Cl)c2ccccc2N1Cc1ccc(Cl)cc1Cl 254705227 SSAKWWQLKSFCFL-UHFFFAOYSA-N 480.178 6.768 0 30 JKAC COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 28568752 OTDUGESKRJHFHR-SUXCAEKLSA-N 486.737 6.293 0 30 JKAC biogenic,in-vitro CCCc1c(OCCCOc2ccc3c(c2CCC)O[C@@H](CCC(=O)O)CC3)ccc(C(C)=O)c1O 31430263 UHAYGLCGMYKNGL-OAQYLSRUSA-N 498.616 5.906 0 30 JKAC Oc1cc(Cl)c(Cl)c(Cl)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1OCl 201144342 KNRSODWIPSHTSR-UHFFFAOYSA-N 461.770 8.166 0 30 JKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1sccc1Cl 1027502 ZWFMWVLHKVJNKZ-UHFFFAOYSA-N 461.870 6.313 0 30 JKAC COc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 254877480 RVHYMIXRPKDFDK-SFTDATJTSA-N 470.352 6.455 0 30 JKAC FC(F)(F)c1ccc(-c2cc(C(F)(F)F)n3ncc(I)c3n2)cc1 115928596 YRPVGIMGVYEDER-UHFFFAOYSA-N 457.115 5.039 0 30 JKAC Cc1onc(-c2ccccc2)c1NC(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1 1033962 OGUSRJZJVYWZDE-UHFFFAOYSA-N 472.892 6.078 0 30 JKAC COc1ccc(CCN2C(=O)c3cccc4c(Sc5ccccn5)ccc(c34)C2=O)cc1OC 8648736 WLBGKIBFALEHJG-UHFFFAOYSA-N 470.550 5.242 0 30 JKAC Nc1ccccc1Sc1nc(Sc2ccccc2N)c(C(F)(F)F)cc1C(F)(F)F 12369254 AKLKLAZSIHGCJP-UHFFFAOYSA-N 461.456 6.586 0 30 JKAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)N=[S@](C)(=O)c1ccc(Cl)cc1 20442953 AJJYMSNQEOYVKQ-SSEXGKCCSA-N 486.377 5.268 0 30 JKAC COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 29546310 BTXWOKJOAGWCSN-DKQHQUBKSA-N 470.738 7.322 0 30 JKAC O=C(Nc1cccc(F)c1C(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C(F)(F)F)c1 3128800 SYWKTXHJXOGMPE-UHFFFAOYSA-N 454.782 6.142 0 30 JKAC CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)[C@@H](Cc1ccccc1)c1ccc(OC)cc1 12339686 WLDTYYVQFHZJFV-VWLOTQADSA-N 474.988 6.758 0 30 JKAC CN1/C(=C/C=C/C=C/C2=[N+](C)[C@@H]3CCc4ccccc4[C@@H]3C2(C)C)C(C)(C)[C@H]2c3ccccc3CC[C@H]21 263583999 HMJLXPMMCQONIV-KMYPOQQFSA-N 491.743 7.275 0 30 JKAC CCOC(=O)c1c(Nc2ccccc2OC)sc(C(=O)c2ccc(Br)cc2)c1N 3128955 VMEWUEDBRGXDAS-UHFFFAOYSA-N 475.364 5.253 0 30 JKAC C[C@@H]1[C@H](C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 257515987 PSVZSZBQAZPKNI-FLLWJEECSA-N 456.711 7.090 0 30 JKAC biogenic O=C(Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)c1sc2ccccc2c1Cl 2160895 QQXJGYCMPVSVPY-UHFFFAOYSA-N 486.946 7.389 0 30 JKAC O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)Nc1ccc(C(F)(F)F)cc1 59595121 QSSMCMBVUJVRFG-UHFFFAOYSA-N 454.496 5.672 0 30 JKAC C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)[C@H](O)[C@@]45C[C@@]35CC[C@]12C 605705425 WXLJNPRYNJKXMI-RJFHKUPOSA-N 476.742 5.305 0 30 JKAC CCn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCc1ccc(Cl)cc1 8636827 IKXUTFNGKPHREM-UHFFFAOYSA-N 465.047 7.047 0 30 JKAC Brc1ccc(-c2c(Br)cc(Br)cc2Br)cc1 111470857 QOYZOHLNXSXCTO-UHFFFAOYSA-N 469.796 6.404 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 8618167 XYZXAZCDVCPHBY-UHFFFAOYSA-N 497.165 7.479 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1-c1csc(Cc2ccc(Cl)cc2Cl)n1 12370098 LZNWFWHGFVHDSJ-UHFFFAOYSA-N 470.208 7.978 0 30 JKAC CCN(CC)C(=S)Oc1ccc(Br)cc1C(=O)Nc1cc(Cl)cc(Cl)c1 12339951 UNHQZOALLVXEDN-UHFFFAOYSA-N 476.223 6.014 0 30 JKAC CCOC(=O)c1nc(C)nc(Sc2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)c1C 12369996 DZNLBJGIFDROCV-UHFFFAOYSA-N 491.417 5.244 0 30 JKAC CCCC(CCC)C(=O)N[C@H](c1ccncc1)[C@H](NC(=O)C(CCC)CCC)c1ccncc1 33874263 KQFHFSAKQRNYHU-CLJLJLNGSA-N 466.670 5.924 0 30 JKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1csc(-c2cccc(Cl)c2Cl)n1 2148549 PIHWYWUEKPSFOZ-UHFFFAOYSA-N 485.236 7.407 0 30 JKAC C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 96023675 JXSVIVRDWWRQRT-UMCOSQRYSA-N 488.709 5.033 0 30 JKAC CC(/C=C/C=C/C=C/C=C(\C)C(=O)N[C@H](C)CO)=C\[C@@H](C)C/C(C)=C/[C@@H](C)CCc1ccccc1 263584217 MVUBAIHMYZBKTD-MULLWJPDSA-N 475.717 7.286 0 30 JKAC O=C(Nc1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)C(Cl)(Cl)Cl 1042761 QXBSBCNSINVIGT-UHFFFAOYSA-N 450.536 6.624 0 30 JKAC C[C@@H](CCc1ccc(O)c(C(C)(C)c2cc(CC[C@@H](C)CC(C)(C)C)ccc2O)c1)CC(C)(C)C 38642582 AEDJBDRIBQPIFS-PSWAGMNNSA-N 480.777 9.434 0 30 JKAC CC(=O)O[C@H]1C[C@@H]2[C@@H](CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]23)[C@H]2CC[C@@H](OC(C)=O)C[C@]12C 253497726 JBSMPNQROXVVMT-LWVZANSISA-N 488.753 7.581 0 30 JKAC O=C(CSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1 1324194 NMQRZRAIIGIUMF-UHFFFAOYSA-N 485.487 5.133 0 30 JKAC Cc1cc(C2=NO[C@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)C 2242135296 NOKGHYXVUFABQO-HXUWFJFHSA-N 460.279 6.449 0 30 JKAC COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 1031261 CFVFRWWSSRRBQR-UHFFFAOYSA-N 463.372 5.675 0 30 JKAC O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc(Oc2c(Cl)cccc2Cl)nc1 8637253 JVLIXRLCCFAKKH-UHFFFAOYSA-N 480.351 7.404 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1-c1csc(CCn2c(=O)oc3ccccc32)n1 1035961 MJJJAZSQJMAVTA-UHFFFAOYSA-N 472.353 6.231 0 30 JKAC O=S(=O)(Nc1ccc(-c2cc3cc(Cl)ccc3o2)cc1)c1ccc(Cl)c(Cl)c1 1042310 VXHYAACTGPZWLE-UHFFFAOYSA-N 452.746 6.861 0 30 JKAC O=C(c1cccc(COc2ccc(Cl)cc2)c1)N1CCN(c2ncccc2C(F)(F)F)CC1 20224084 MHCHDKQCEYLEBA-UHFFFAOYSA-N 475.898 5.295 0 30 JKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253609637 WLNARFZDISHUGS-SPDJQLNYSA-N 486.737 7.804 0 30 JKAC O=C1C(=NNc2c(Cl)cc(Cl)cc2Cl)c2ccccc2N1Cc1ccc(Cl)c(Cl)c1 254800737 XSRFKMZSGNBVFK-UHFFFAOYSA-N 499.612 7.317 0 30 JKAC C[S@@](=NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 4447518 OUOHHQJWKWTVPV-NDEPHWFRSA-N 468.383 5.392 0 30 JKAC Cn1c(CSc2ccnc3cc(Cl)ccc23)nnc1SCc1c(F)cccc1Cl 8618165 REEJXKIYOORCTI-UHFFFAOYSA-N 465.406 6.394 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCSCc1ccc(Cl)cc1Cl 12369393 BEUMWMAXRLQPKE-UHFFFAOYSA-N 490.239 6.927 0 30 JKAC O=C(NN=Cc1c(-c2ccc(Br)cc2)nc2sccn12)c1ccc(C(F)(F)F)cc1 254734831 XURZXSTUIXUSQM-UHFFFAOYSA-N 493.308 5.608 0 30 JKAC COc1cc(NC(=O)c2ccccc2)c(C)cc1NC(=O)COc1ccc(Cl)cc1Cl 1034200 ZTHOYLIBXLFVNJ-UHFFFAOYSA-N 459.329 5.580 0 30 JKAC Oc1c(Br)cc2c(Br)c(O)c(Br)cc2c1Br 34406313 ZQPBPAPLDFPASW-UHFFFAOYSA-N 475.756 5.301 0 30 JKAC C[C@H]1[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C(=O)O 257515989 PSVZSZBQAZPKNI-SONXZHBNSA-N 456.711 7.090 0 30 JKAC biogenic CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC 30690586 ONMZMZJEZHMWQL-REUUDLSRSA-N 456.579 5.112 0 30 JKAC in-man CCS[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 44699263 JDBLGLZAAWCNMD-WINAUWCFSA-N 492.637 5.749 0 30 JKAC C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O 253590002 OXVUXGFZHDKYLS-ROOYNTNUSA-N 488.709 5.175 0 30 JKAC biogenic O=C(ON=C(c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccccc1 254735844 ZHYQKTKADZNEFS-NHCUHLMSSA-N 454.751 6.467 0 30 JKAC O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1 1033964 SQKGGFQEBXXDIQ-UHFFFAOYSA-N 459.815 6.133 0 30 JKAC CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 95921455 JDBLGLZAAWCNMD-GLAVCGJZSA-N 492.637 5.749 0 30 JKAC in-vitro Cc1c(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc2ccc(Cl)cc12 4481131 SETAJRYUBDEUMI-UHFFFAOYSA-N 453.917 5.282 0 30 JKAC CN1/C(=C/C=C2\CCCC(CCC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 200533156 FXFHDJLOXIEXTJ-ANZLPQPVSA-N 486.123 8.388 0 30 JKAC Cc1ccc(-n2c(=O)[nH]c3c(sc4nnc(-c5ccccc5)c(-c5ccccc5)c43)c2=O)cc1 8636623 PLQWPHWQVZPIJA-UHFFFAOYSA-N 462.534 5.326 0 30 JKAC CCCCc1ccc(NC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1 20412717 LJLBBBMXQZCGRD-UHFFFAOYSA-N 468.951 6.149 0 30 JKAC CCCCCC[C@@H](CCC)COC(=O)c1ccccc1C(=O)OC[C@H](CCC)CCCCCC 33609386 OZOBAHCROJBFKA-CLJLJLNGSA-N 474.726 8.774 0 30 JKAC CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@H]2C1=C[C@H](C(C)(C)O)CC[C@H]2C 40863759 VUKIJLQDSQXHDI-HTBABXNNSA-N 472.622 5.718 0 30 JKAC O[C@@H](COc1ccc(Cl)c(Cl)c1)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1 4480606 DROWEXXNEQLJTD-OAHLLOKOSA-N 486.852 5.209 0 30 JKAC COc1cc(Cl)c(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)c1 3125918 UTBWBJQJJQURPO-UHFFFAOYSA-N 463.783 5.196 0 30 JKAC COc1cccc(C=C(C#N)S(=O)(=O)c2ccccc2)c1Oc1ncc(C(F)(F)F)cc1Cl 6198924 CUMVDXOFLCCVRN-UHFFFAOYSA-N 494.878 5.893 0 30 JKAC C/C1=C/[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC(=O)/C(C)=C\[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC1=O 90376372 LAJRJVDLKYGLOO-NLISZJEWSA-N 498.620 5.502 0 30 JKAC Cc1ccc(CN2C(=O)C(=NNc3c(Cl)cc(C(F)(F)F)cc3Cl)c3ccccc32)cc1 254699387 SYPDZLHGZYTXLR-UHFFFAOYSA-N 478.301 6.684 0 30 JKAC CCCCc1c(OC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)n(-c2ccccc2)n(-c2ccccc2)c1=O 2265340043 FOBIEMIYPMYDIM-XEKWSLBJSA-N 470.613 6.093 0 30 JKAC O=C(c1cccc(C(F)(F)F)c1)N1CCc2sccc2[C@H]1c1ccc(OC(F)(F)F)cc1 12368942 JCQICEALYHYTPZ-LJQANCHMSA-N 471.422 6.453 0 30 JKAC Cc1ccc(C(=O)ON=C(c2ccc(Br)cc2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254622564 AOMRXCRQHNMSFF-FCHUYYIVSA-N 468.778 6.776 0 30 JKAC Cn1nc(C(F)(F)F)c(C=NOC(=O)C(Cl)Cl)c1SCc1ccccc1Cl 254770844 RKJBHDUPVYTCKE-UHFFFAOYSA-N 460.692 5.065 0 30 JKAC CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)[C@@H](c3ccccc3)C3CCCC3)cc12 8647786 ASZPOBPCILUJHB-LJAQVGFWSA-N 481.592 6.995 0 30 JKAC CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3cccnc3SCC)cc12 3467205 PKNXOHVNWGMBTI-UHFFFAOYSA-N 460.555 5.842 0 30 JKAC FC(F)(F)c1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2Cc2ccco2)cc1 12340696 IESABLKVOKBSHQ-UHFFFAOYSA-N 498.555 7.021 0 30 JKAC O=c1c([C@H](CN2CCCCC2)c2ccccc2Cl)nc(-c2ccccc2)nn1CN1CCCCC1 12340828 VJWMTSBFSJIUBS-XMMPIXPASA-N 492.067 5.020 0 30 JKAC C/C=C(\C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 139087196 DSAHZJYWMDAZSA-GUJBPHSMSA-N 484.589 5.639 0 30 JKAC C[n+]1cn(C[C@H]2[C@H]3c4ccccc4[C@H](c4ccccc43)[C@@H]2Cn2c[n+](C)c3ccccc32)c2ccccc21 2265359997 DHGTYZQARGDSGT-FSUFCWANSA-N 496.658 5.469 0 30 JKAC FC(F)(F)Oc1ccc(CSC(=S)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 20405967 LVMPHSWWPOQJRH-UHFFFAOYSA-N 495.514 5.729 0 30 JKAC Cc1nc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])c(Cl)c(C)c1Cl 31458293 NMEVIDHSLJVKNB-UHFFFAOYSA-N 459.595 6.237 0 30 JKAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)Nc2csc3ccccc23)cc1 8636583 QXZBOCDNIUOWQZ-UHFFFAOYSA-N 458.461 7.365 0 30 JKAC FC(F)(F)c1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cccc(Cl)c2n1 20443816 SSUUNYBWVJGFCQ-UHFFFAOYSA-N 481.949 6.819 0 30 JKAC CCCCCCc1cc(-c2cc(CCCCCC)c(Br)s2)sc1Br 113591290 MWUMRWQISLASDX-UHFFFAOYSA-N 492.386 9.247 0 30 JKAC C[C@H](CCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)N1CCNCC1 585139117 PZKOMBGRLNICPL-GDLZYMKVSA-N 494.849 8.424 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)O[C@H](CCC)CCCCC)C(=O)O 141601010 YWQOOLYQWJYRPX-AFKONSSESA-N 494.801 9.797 0 30 JKAC COc1cccc(N=c2oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 254754195 ZYYSXHXNDVZNJS-UHFFFAOYSA-N 486.531 6.469 0 30 JKAC CC(C)[C@]1(CO)CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]23C)CO1 255200789 BQVXEQCAZJXARL-OMIZMCBWSA-N 470.738 6.808 0 30 JKAC CC(=O)Nc1cccc(OCCCNC(=O)c2cc(-c3ccc(Cl)cc3)oc2C(F)(F)F)c1 8618231 LJPMZNQWHPVKGR-UHFFFAOYSA-N 480.870 5.776 0 30 JKAC O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 12340393 AUGIUNNKZNXVJZ-UHFFFAOYSA-N 459.329 5.807 0 30 JKAC CC(C)(C)c1cc(C(=O)Nc2cc(-c3cccs3)nn2-c2ccc(F)cc2)n(Cc2ccccc2)n1 12369525 RDJGYHQSKHTUML-UHFFFAOYSA-N 499.615 6.535 0 30 JKAC CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1[C@H](C(=O)OCC)CC2 1034625 ABOZXVRXWUTRIX-LLVKDONJSA-N 471.362 5.469 0 30 JKAC O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 1048466 VULJSOKCHWRDFS-UHFFFAOYSA-N 487.792 5.271 0 30 JKAC O=C(COC(=O)c1cccc2cccc(I)c12)c1ccc(Br)cc1 3127006 KIGIBEVOTYNODX-UHFFFAOYSA-N 495.110 5.247 0 30 JKAC O=C(NC(=O)c1ccccc1Oc1ccc(Cl)cc1Cl)SCc1c(F)cccc1Cl 8616629 JAJYZXMJTGPCIM-UHFFFAOYSA-N 484.763 7.361 0 30 JKAC FC(F)(F)c1cnc(N2CCC(Nc3ncnc4scc(-c5ccccc5)c34)CC2)c(Cl)c1 20412726 LXRLDWUWSLDDSE-UHFFFAOYSA-N 489.954 6.506 0 30 JKAC FC(F)(F)c1ccncc1-c1nc(-c2ccc(-c3noc(-c4ccc(Cl)cc4)n3)cc2)cs1 3126380 FZCVSZCAIBPLRK-UHFFFAOYSA-N 484.890 7.261 0 30 JKAC C/C(=C\C[C@]12O[C@]1(C)[C@H](O)c1ccccc1[C@@H]2O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 606560989 CBCKYHVYINCXKR-DXKVERPQSA-N 470.738 8.070 0 30 JKAC COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)cc1Cl 2161387 DEVIKXMIMJVRCD-UHFFFAOYSA-N 456.247 7.065 0 30 JKAC Cc1onc(-c2ccccc2Cl)c1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 12339799 YSMZIDLPLWEZKW-UHFFFAOYSA-N 463.765 6.985 0 30 JKAC Cc1cccc(C)c1N1C(=O)[C@@H]2CC=C[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2C1=O 247850662 ALVAUFGGYVBFMP-GUDVDZBRSA-N 467.409 6.190 0 30 JKAC COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)cc1C(F)(F)F 1043012 JJBVSCWOFJUPCW-UHFFFAOYSA-N 493.825 5.295 0 30 JKAC O=C(c1sccc1C1(Br)CCCC1)c1sccc1C1(Br)CCCC1 38647645 SZIDJJBCWKRTQI-UHFFFAOYSA-N 488.310 7.369 0 30 JKAC COc1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 8636992 UAMQYWDFFFDXSW-YKSBVNFPSA-N 466.368 6.558 0 30 JKAC Cc1c(/C=C/c2ccnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2)sc2ccccc12 12367536 UPDUZARLMRMRKT-OUKQBFOZSA-N 459.640 7.024 0 30 JKAC Clc1ccc(CSc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)cc1 12370061 YGHQLQHKOHTWNI-UHFFFAOYSA-N 473.985 7.052 0 30 JKAC O=C/C(=C\c1ccc(Br)cc1)Nc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1F 201274744 QVDCMXKFJVPWGW-GIJQJNRQSA-N 495.304 5.675 0 30 JKAC COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 2242137792 HJECKBPWBLAMKZ-AATRIKPKSA-N 486.403 5.669 0 30 JKAC CCOc1nc2nc(-c3ccc(OC)cc3)n(Nc3ccc(Br)cc3)c2c2ccccc12 8648874 OLPIRIJLRRXXOJ-UHFFFAOYSA-N 489.373 6.297 0 30 JKAC CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C)c2)cn1 201101342 CWLNISIIYXPSNY-DEQHVRHESA-N 488.628 5.799 0 30 JKAC CC[C@@](C)(NC(=O)c1cccc(N2C(=O)CS[C@@H]2c2ccccc2)c1)C(=O)Nc1ccccc1C 721561 SZKIXNXSYROGQW-IXCJQBJRSA-N 487.625 5.311 0 30 JKAC Cn1c(SCc2ccc(F)cc2)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N 1035444 NWVATCFWXACGJI-UHFFFAOYSA-N 497.555 6.564 0 30 JKAC CCCc1c(C(=O)Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1 2153078 MZYJNCUHEOIDGK-UHFFFAOYSA-N 492.872 7.448 0 30 JKAC O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Cl)cc(Cl)c1 2505584 BEKZHTVXEZMGPB-JOCHJYFZSA-N 456.325 6.048 0 30 JKAC CCN(CC)c1ccc(NC(=O)Nc2c(Br)cc(C(C)C)cc2Br)cc1 8628237 NQRKEVBCSJRPTM-UHFFFAOYSA-N 483.248 6.825 0 30 JKAC CCc1cc2c(cc1C(=O)C[C@]1(O)C(=O)Nc3ccc(Br)cc31)C(C)(C)CCC2(C)C 3128760 WUZPCOHYASXWRO-AREMUKBSSA-N 484.434 5.773 0 30 JKAC C[C@]12CC[C@@H]3[C@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@]45Br)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 12367682 QCEBRVMVTXSMOA-YSQHHVHPSA-N 489.450 5.122 0 30 JKAC CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@H](C)OCC)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[C@@H](C)OCC 33953442 WLQQERQCJCWANE-NRXVBDIASA-N 498.701 5.857 0 30 JKAC Clc1ccc(CON=Cc2cc3ccccc3nc2SCc2ccc(Cl)cc2)cc1 254348217 CWOJWAXJNPNGLL-UHFFFAOYSA-N 453.394 7.385 0 30 JKAC COc1ccc(C(=NOC(=O)c2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 254733838 ICSWZTZNFSNFLQ-VQTJNVASSA-N 484.335 6.096 0 30 JKAC COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C=C[C@@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 123474586 CZAQECWMDFKTQA-JSWGAMEVSA-N 488.665 5.484 0 30 JKAC CC(=O)O[C@H]1C[C@H](OC(C)=O)CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@]21C 123477124 FZOXBZOQYMCCSG-UEHZWOINSA-N 486.737 7.501 0 30 JKAC CCCc1c(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)cnn1-c1ccccc1 3120084 BKOZKTDOAFSRLK-UHFFFAOYSA-N 466.385 6.579 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)OCc1ccccc1)C(=O)O 141774756 YCRMSZZTVLDBHO-ONDKDMNRSA-N 458.683 8.248 0 30 JKAC Cc1cc(C=NNC(=O)c2cc3cc(Br)ccc3o2)c(C)n1-c1ccc(C#N)cc1 254554721 YKFPLTOUSDVBJE-UHFFFAOYSA-N 461.319 5.238 0 30 JKAC O=C(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)Nc1cccc(C(F)(F)F)c1 1033967 NFVRDGGMXZKYJI-UHFFFAOYSA-N 459.815 6.133 0 30 JKAC CCCCCCCCCCOC(=O)[C@@H]1CC[C@@H](C(=O)OCCCCCCCC)[C@@H](C(=O)O)C1 238790637 BHZSYHCAOGRRCX-SMIHKQSGSA-N 468.675 6.691 0 30 JKAC CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(Br)ccc3n2)cc1 1533185 LNUFGLKWHBFAQL-UHFFFAOYSA-N 458.444 6.435 0 30 JKAC CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)[C@H](Cc1ccccc1)c1ccc(OC)cc1 12339687 WLDTYYVQFHZJFV-RUZDIDTESA-N 474.988 6.758 0 30 JKAC CC(C)(C)c1ccc(S(=O)(=O)N=S2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 20443190 XZNRVOZXIWOABA-UHFFFAOYSA-N 494.004 5.062 0 30 JKAC Cc1cc([C@@H]2[C@H](c3cc(C)cc(C(C)(C)C)c3O)C[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c(O)c(C(C)(C)C)c1 238808805 BSYCMDBZFGEQLZ-PVJTWACCSA-N 460.702 8.243 0 30 JKAC C[C@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1CO 257551192 UBLKZBSRTSLNTC-AEMISHRNSA-N 472.710 6.062 0 30 JKAC biogenic COc1ccc(-c2cc(C(=O)NCCc3cn(Cc4ccccc4)c4ccccc34)n[nH]2)cc1 888088342 NXXKXDSJRNYQEC-UHFFFAOYSA-N 450.542 5.061 0 30 JKAC CC(C)(C)c1ccc(Oc2ncccc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 1043460 RAZWOTQKFAOCAX-UHFFFAOYSA-N 450.482 5.991 0 30 JKAC CCCCNC(=O)c1cc(OCc2ccccc2Cl)cc(OCc2ccccc2Cl)c1 8636891 CDHZCJSDRIKXPB-UHFFFAOYSA-N 458.385 6.681 0 30 JKAC O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1 12369526 FUDKWWNFJPYLDJ-UHFFFAOYSA-N 484.556 6.963 0 30 JKAC CCCC[Sn](CCCC)(CCCC)C1=CCN[C@H](C(=O)OC(C)(C)C)C1 211295414 XZVVOBJJZMEVHP-USHJOAKVSA-N 472.302 6.005 0 30 JKAC Cc1cnn(C)c1C(=O)Nc1cc(Nc2ccc3c(C=Cc4ccccn4)[nH]nc3c2)ccc1F 2265360018 LLMBCXVXEQNNJB-UHFFFAOYSA-N 467.508 5.305 0 30 JKAC Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1 1039775 XCSRSXRUZPDJHS-UHFFFAOYSA-N 484.956 5.419 0 30 JKAC CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 35052079 CKDZWMVGDHGMFR-QNYOUJHGSA-N 456.755 8.740 0 30 JKAC O=C(O)c1cc(-c2ccccc2Br)nc2cc(C(F)(F)F)cc(C(F)(F)F)c12 3119519 DSIQCVCPKQOECY-UHFFFAOYSA-N 464.159 6.400 0 30 JKAC COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 44093663 BRZWXKGDPAZBLF-OKUTUCSLSA-N 486.737 6.149 0 30 JKAC biogenic,in-vitro c1ccc([C@H]2[C@@H](CC3SCCCS3)[C@@H](CC3SCCCS3)[C@H]2c2ccccc2)cc1 136353606 QGOGWJZUPAMDKV-MNHALERFSA-N 472.810 7.973 0 30 JKAC O=C(CSc1ccc(Cl)cc1)NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 254399654 WLZAJOQZOKUNJA-UHFFFAOYSA-N 479.816 6.468 0 30 JKAC Cn1cc(Br)c(-c2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)n1 1038311 MAJXOWGIMMJIBT-UHFFFAOYSA-N 455.234 5.392 0 30 JKAC O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2 137747238 RFPXSBPPTIPBLP-UHFFFAOYSA-N 488.414 7.042 0 30 JKAC O=C(Nc1cc(Cl)ccc1OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 3119669 PYFZNNIZTFKRKO-UHFFFAOYSA-N 487.783 6.849 0 30 JKAC CC(C)(C)c1cc(C(C)(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 31308904 QHPKIUDQDCWRKO-UHFFFAOYSA-N 452.723 8.614 0 30 JKAC O=[N+]([O-])c1ccc(/N=N/C(=N\Nc2ccc(I)cc2)c2ccccc2)cc1 44075752 BWJJSYVJOLHQFF-IEDQNEBGSA-N 471.258 5.757 0 30 JKAC CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)O)c1cccc(Cl)c1Cl 226778500 MUUFCMWYKZQEMA-JOCHJYFZSA-N 456.325 6.000 0 30 JKAC Cc1ccc(Cn2nc(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1 1894643 SUGVYNSRNKFXQM-RVBRUHEGSA-N 476.064 6.813 0 30 JKAC O=c1c2ccccc2nc(SCc2c(Cl)cccc2Cl)n1-c1ccc(F)c(Cl)c1 3120294 ZONMFKXNWRQRPK-UHFFFAOYSA-N 465.764 6.777 0 30 JKAC CCn1nc(C)c(Br)c1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1 12369480 XODQPMASHLWDIJ-UHFFFAOYSA-N 469.183 5.729 0 30 JKAC COc1cccc2c1[nH]c1c(CC[C@H](OC)C(=O)c3nccc4c3[nH]c3ccccc34)ncc(OC)c12 14655504 FNSOWPJAPJEOEO-QFIPXVFZSA-N 494.551 5.593 0 30 JKAC biogenic FC(F)(F)c1cnc(Sc2nccc(C=Cc3ccc(Cl)cc3Cl)n2)c(Cl)c1 2265279094 ZTLSNXYGKILPRM-UHFFFAOYSA-N 462.711 7.172 0 30 JKAC C[C@@H]1CC(N2CCC(CCCC3CCN(C4=C[C@H](C)CC(C)(C)C4)CC3)CC2)=CC(C)(C)C1 111417877 VKJSOXIMYQSXHJ-LOSJGSFVSA-N 454.787 8.261 0 30 JKAC CC(C)Cc1ccc([C@H](C)C(=O)OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 31555620 ROZHWGHNJMGUJH-FQEVSTJZSA-N 462.556 5.373 0 30 JKAC in-man CC(C)(C)[Si](C)(C)O[C@H](CC(=O)c1ccccc1I)C1CCCCC1 222994625 GPAUYVLLDNZQIG-HXUWFJFHSA-N 472.483 6.835 0 30 JKAC Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1c(-c2ccccc2)noc1C 1033923 XJXRVALPGMGLFK-FGZHOGPDSA-N 484.556 5.084 0 30 JKAC COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)c1cc(Cl)cc(Cl)c1 8618144 DTBXTPJRVLANTI-UHFFFAOYSA-N 462.398 7.058 0 30 JKAC O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 20432065 RPLCQZDRZLKOAL-UHFFFAOYSA-N 475.592 6.185 0 30 JKAC CC1(C)CCc2cc(C3CCCC3)c(O)c(Cc3c(O)c(C4CCCC4)cc4c3C(C)(C)CC4)c21 38645121 BFMRXSZZYNJRHW-UHFFFAOYSA-N 472.713 8.451 0 30 JKAC Cc1nn(-c2ccccc2)nc1C(=O)Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1 8647752 GIXBJTXZUKHDSK-UHFFFAOYSA-N 479.978 5.032 0 30 JKAC Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1 21985949 RYKTVBDAUALDLV-UHFFFAOYSA-N 478.599 7.156 0 30 JKAC in-vitro CC(C)(C)OC(=O)N1CCN(c2cccc3c2C[C@@H](c2cccc4sccc24)S3)CC1 685940167 JKRIJPXWMPGCSN-QHCPKHFHSA-N 452.645 6.348 0 30 JKAC CCCS(=O)(=O)c1cscc1NC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C 1037714 TUBGQAKPIOHYNS-UHFFFAOYSA-N 474.391 5.846 0 30 JKAC C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc2ccccc2c1I 3139093 CVBDGMMVOGITBE-NSHDSACASA-N 487.120 6.124 0 30 JKAC Cc1c(C(CSc2ccc(Cl)cc2)=NOCc2ccc(C(F)(F)F)cc2)sc2ncnn12 254799608 ZZRWUGCZTLVMIP-UHFFFAOYSA-N 496.967 6.485 0 30 JKAC FC(F)(F)c1cccc(-c2noc(-c3cc(-c4ccc(Cl)cc4)oc3C(F)(F)F)n2)c1 12369165 NVOOSADVTSWKTP-UHFFFAOYSA-N 458.745 7.355 0 30 JKAC O=c1oc(-c2cccc(C(F)(F)F)c2)nc2c(Br)cc(Br)c(Cl)c12 2158398 LZECJMQNIUZDGY-UHFFFAOYSA-N 483.465 6.052 0 30 JKAC CSc1sc(C(=O)Nc2cccc(Cl)c2)cc1-c1nc(-c2ccc(Cl)cc2)cs1 2158669 AOSIHXYMGQEEPH-UHFFFAOYSA-N 477.463 7.820 0 30 JKAC FC(F)(F)c1cccc(-c2ccnc3cc(-c4nc(-c5ccc(Cl)cc5)cs4)nn23)c1 12369180 WEJSKQUELGYJDY-UHFFFAOYSA-N 456.880 6.859 0 30 JKAC C[C@H]1[C@]23CC[C@@H]4[C@]5(C)CC[C@@]6(C)CC[C@@](C)(C(=O)O)C[C@H]6[C@@]5(C)CC[C@@]4(C)[C@H]2CC[C@@]1(O)OC3 257805874 ZXENWDWQTWYUGY-UMHONRGWSA-N 472.710 6.652 0 30 JKAC biogenic CC(C)(C)OC(=O)NC1(C(=O)O)CCC(CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1 381727131 MSDKGVCXLVCTOM-UHFFFAOYSA-N 494.588 5.063 0 30 JKAC COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1 1031391 NXXXIBRKSDBINA-UHFFFAOYSA-N 482.545 5.388 0 30 JKAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C[C@H](CC(=O)O)c2ccccc2)cc1 13465384 UMUXAMJXLBOQNN-QGZVFWFLSA-N 473.447 6.093 0 30 JKAC CCCN(C)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1[C@@]21OC(=O)c2ccccc21 34200638 NRDYAGBYAYPNAQ-HKBQPEDESA-N 476.576 7.153 0 30 JKAC CCOC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 59531548 VARVSEQINPNKDM-XJEMIUGRSA-N 458.727 8.570 0 30 JKAC O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1)Nc1ccccc1 1031754 KZWGHCQWJVEWCC-UHFFFAOYSA-N 457.342 5.836 0 30 JKAC Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1OS(=O)(=O)c1cc(Cl)ccc1Cl 2152870 PUZLFGZYUQPMBP-UHFFFAOYSA-N 489.380 5.292 0 30 JKAC Cc1c(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)sc2ccccc12 12369468 BHTAXEPSCHPMFO-UHFFFAOYSA-N 467.559 6.467 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)OCC12COCN1COC2)C(=O)O 111900002 JRAMIYMUAKPWJF-OSBDDZKNSA-N 495.701 6.064 0 30 JKAC O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3)no2)n1)Nc1ccc(C(F)(F)F)cc1 3158497 KGOZAYVQJCNVCI-UHFFFAOYSA-N 490.894 6.202 0 30 JKAC C[C@@H](CCCCCCCCCCCCc1ccc(I)cc1)CC(=O)O 4654846 NPCIWINHUDIWAV-IBGZPJMESA-N 458.424 7.236 0 30 JKAC biogenic,investigational FC(F)(F)c1ccc(Oc2ccc(-c3nc(-c4ccc5c(c4)OCCCO5)cs3)cc2)nc1 12369436 HTYZHFIUQJMSMI-UHFFFAOYSA-N 470.472 6.845 0 30 JKAC CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O[C@H]2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)O 65748824 KPXLSWFJVXGWOV-ZRXZBVFWSA-N 474.585 5.703 0 30 JKAC in-vitro O=S(=O)(Cc1nc(CSc2nnc(SCC3CC3)s2)cs1)c1ccc(Cl)cc1 3046477 NQTLDTJXJHIRKI-UHFFFAOYSA-N 490.122 5.416 0 30 JKAC O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(c4cccc1c42)CCCC3)c1cccc(C(F)(F)F)c1 3139053 MFFRNNLOZCAFKF-UHFFFAOYSA-N 487.477 6.674 0 30 JKAC CCN(CC)c1ccc([C@@]2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(C)c1 34227386 SYAOBLHWASSYCO-LJAQVGFWSA-N 453.586 5.982 0 30 JKAC O=C(N[C@H](CCc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749112 PCAPTNBGMLTTII-HSZRJFAPSA-N 480.358 5.374 0 30 JKAC COc1ccc(Cl)cc1C(c1cccc(Br)c1)c1cc(Cl)ccc1OC 44137790 INACQRZUMHYRNG-UHFFFAOYSA-N 452.175 6.953 0 30 JKAC CC(C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@@H](C)C[C@H](C)c1ccccc1S(=O)(=O)O 256113321 YAEVPZJCSWZGTG-XPAVSRBOSA-N 494.826 9.240 0 30 JKAC Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3C3CCCCC3)nc2)cc1 1029823 NUWFMJXQHSVUKF-UHFFFAOYSA-N 456.995 6.684 0 30 JKAC COc1ccc(Oc2ncccc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1043428 XQJIZRFRFYHDAV-UHFFFAOYSA-N 456.342 6.172 0 30 JKAC CC(C)CCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCC(C)C 100236352 JEHBOJVFHNCQJZ-VHXPQNKSSA-N 480.774 8.963 0 30 JKAC FC(F)(F)c1cc(/C=C/c2noc(CSc3ccc(Cl)cc3)n2)cc(C(F)(F)F)c1 8616496 HIHUWPKPCVHLIU-LZCJLJQNSA-N 464.818 7.223 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1-c1csc(-c2ccc(C(F)(F)F)cc2)n1 12370100 RPNXONCEUUXOTB-UHFFFAOYSA-N 455.288 7.766 0 30 JKAC CCCC[Sn](CCCC)(CCCC)SCC(=O)OCCCCCC(C)C 195760183 YOAWISBAEFEJRW-UHFFFAOYSA-M 493.386 7.825 0 30 JKAC O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1 254903715 KDEZHBNOOSLBPK-UHFFFAOYSA-N 476.967 6.624 0 30 JKAC O=C(O)COc1ccc(/C=C/c2ccc(/C=C3/C=CC(c4cccs4)=N3)n2B(F)F)cc1 2265347457 DORPWBCCWZZBCZ-JIODBSRKSA-N 450.275 5.355 0 30 JKAC CC(=O)O[C@H]1CC[C@@]2(C)[C@H]3C(=Nc4ccccc4S[C@H]13)C[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]12 2265351657 PRBVPKJNKXPNOC-WDSDNQQVSA-N 495.685 6.359 0 30 JKAC CC(C)(C)C1=NN(c2ccccc2)C(=O)C1=Cc1cc(Br)c(O)c(Br)c1 83262561 SKGCTQFMGWHXIQ-UHFFFAOYSA-N 478.184 5.750 0 30 JKAC CN1/C(=C/C=C2\CCCC(/C=C/c3ccc4ccccc4[n+]3C)=C2Cl)CCc2ccccc21 96330824 XSOZUSVDJUJPQT-UHFFFAOYSA-N 454.037 7.247 0 30 JKAC O=C(Nc1ccc(Cl)cc1Cl)c1cccnc1SCCS(=O)(=O)c1ccccc1 1038718 UKTFQIMIHKYLQX-UHFFFAOYSA-N 467.399 5.207 0 30 JKAC CCOC(=O)/C=C(/NNc1c(Cl)cc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 100333400 XAGJZZOIBJUNOJ-OVCLIPMQSA-N 469.583 6.387 0 30 JKAC CC(=O)O[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)/C(=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]12C 253497977 VUCBIDHGTAAXMW-YFTCWADNSA-N 464.646 6.586 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)NC(=O)c3ccccc3F)o2)cc1 2163099 SJTFFSBIRQKQGL-UHFFFAOYSA-N 458.493 5.802 0 30 JKAC Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(CSc3ccccc3)n1-2 33889634 FCGASBQOWFUKKE-UHFFFAOYSA-N 451.382 6.217 0 30 JKAC CCOC(=O)C[C@@H]1Sc2ccccc2N=C1SCCS(=O)(=O)c1ccc(Cl)cc1 1039129 YSBLQKAQNMYKDO-SFHVURJKSA-N 470.037 5.005 0 30 JKAC O=C1C(=NNc2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2N1Cc1cccc(C(F)(F)F)c1 254873438 DTTQTUZQOCUZTL-UHFFFAOYSA-N 474.826 5.630 0 30 JKAC COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1c(Cl)cccc1Cl 1031389 HZWHUOFMRUFTTL-UHFFFAOYSA-N 482.545 5.388 0 30 JKAC COc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 8636994 UAMQYWDFFFDXSW-RDPSFJRHSA-N 466.368 6.558 0 30 JKAC FC(F)(F)c1ccc([C@@H]2c3ccsc3CCN2C(=S)Nc2ccc(Cl)cc2Cl)cc1 2149066 GBFGMDPTEQDAHZ-LJQANCHMSA-N 487.399 7.418 0 30 JKAC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@H]2C1 38147426 KLHSKTMVSOWVLD-WTWRSAFGSA-N 472.710 6.204 0 30 JKAC biogenic COc1ccc(C(=NOC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254835233 CEHTXRPGMGOWEF-WOJBJXKFSA-N 474.771 7.020 0 30 JKAC CCCCc1ccc(NC(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)c(C)c1 3078882 JWYBPIQFXWTAAI-UHFFFAOYSA-N 457.043 6.345 0 30 JKAC C[S@@](=NS(=O)(=O)c1ccccc1Cl)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 6160358 RLBQYAGIZUGGAF-NDEPHWFRSA-N 468.383 5.392 0 30 JKAC CCC[C@H](CCCN(CC)CCc1ccccc1)OC(=O)c1cc(OC)c(OC)c(OC)c1 33855876 MDAPNGGODHVZQF-HSZRJFAPSA-N 457.611 5.383 0 30 JKAC CCCCOC(=N)c1ccc(OCCCCCOc2ccc(C(=N)OCCCC)cc2)cc1 141905081 HXTVXQDXASXCHK-UHFFFAOYSA-N 454.611 6.599 0 30 JKAC CCCc1c(OCCCOc2ccc3c(c2CCC)O[C@H](CCC(=O)O)CC3)ccc(C(C)=O)c1O 31430261 UHAYGLCGMYKNGL-NRFANRHFSA-N 498.616 5.906 0 30 JKAC Cn1nc(C(F)(F)F)c(C=NOCc2ccc(Cl)cc2)c1Sc1ccc(Cl)cc1 254512595 BJRADCUETHOQMO-UHFFFAOYSA-N 460.308 6.448 0 30 JKAC COc1cccc(-c2n[nH]cc2C=NNC(=O)c2sccc2OCc2ccc(Cl)cc2)c1 254822223 KIRJKTJTLAWFSV-UHFFFAOYSA-N 466.950 5.143 0 30 JKAC COC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(C(=O)OC)cc2Cl)c(Cl)c1 33986128 SEJHPENBJIHBLA-UHFFFAOYSA-N 468.116 5.331 0 30 JKAC O=C(NN=Cc1ccc(Cl)cc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 254867821 KGXYGGHVJGULDN-UHFFFAOYSA-N 489.199 5.640 0 30 JKAC Cc1cc2c3c(c1)c(OCc1c(Cl)cccc1Cl)c(-c1ccccc1)c(=O)n3CCC2 3466875 TYUPBMFFMINCPR-UHFFFAOYSA-N 450.365 6.809 0 30 JKAC C/C=C/COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 4284408 KSSQCJJMANBPQK-BLAWCXQSSA-N 484.765 9.126 0 30 JKAC N#CCCN(CCOc1ccccc1)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 111891342 YQXRNIHTMJZVMU-BYYHNAKLSA-N 484.343 7.116 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O[C@H]1CCC[C@@H](C)C1)C(=O)O 238790822 GTHLUNAAZNFADC-BXKFNCPMSA-N 464.731 8.627 0 30 JKAC O=C(CC=NOCc1ccc(Cl)cc1Cl)c1cccc(OCc2c(F)cccc2Cl)c1 254341233 PEUQQRFCERCIAE-UHFFFAOYSA-N 480.750 7.140 0 30 JKAC c1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6[nH]c7ccccc7c6c5)ccc43)c2)cc1 113431175 YZZPWOUTDPWFTO-UHFFFAOYSA-N 484.602 9.752 0 30 JKAC O=S(=O)(CCN1CCC(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 6161512 XEVHEOQIPVZVEH-UHFFFAOYSA-N 454.035 5.658 0 30 JKAC CCNN(CC)c1cccc(/C(C2=CC=CC/C2=C2\C=C(C)C=CC2=O)=C2\C=C(C)C=CC2=O)c1 223531168 KYBVERYLBSKPDP-OIVRPFDISA-N 464.609 6.144 0 30 JKAC CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@]12C 306120800 SHCBCKBYTHZQGZ-YAPIBXRCSA-N 476.742 5.471 0 30 JKAC O=C(Nc1cc(Cl)c(-n2cccc2)cc1Oc1ccc(Cl)cc1)c1ccc(Cl)cc1 2163222 CVXABXFWUAQKKS-UHFFFAOYSA-N 457.744 7.482 0 30 JKAC Cc1cc(C)cc(N=c2oc3ccccc3cc2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 254480015 QBKAHCUWMLRJMV-UHFFFAOYSA-N 484.559 7.078 0 30 JKAC Cn1nc(C(F)(F)F)c(C=NOCc2ccc(Cl)cc2Cl)c1Sc1ccccc1 254758536 ITKUBVYBVMLJFU-UHFFFAOYSA-N 460.308 6.448 0 30 JKAC O=C(N[C@H](Cc1cc(Cl)ccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 91351882 VKWVAMUOEUIASD-JOCHJYFZSA-N 456.325 5.528 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O[C@@H]1CCC[C@H](C)C1)C(=O)O 111849840 GTHLUNAAZNFADC-XADVGULESA-N 464.731 8.627 0 30 JKAC O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2151715 KCKINBWHFPKNLY-UHFFFAOYSA-N 472.621 6.485 0 30 JKAC CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)nc(SC)n1-c1ccccc1OC 1034938 ZKTRYTXORHSJQT-UHFFFAOYSA-N 467.591 5.329 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(C2SCCS2)cc1 3119870 FNSSNPSWQHAGEN-UHFFFAOYSA-N 452.384 6.655 0 30 JKAC CC(C)(C)c1ccc(Oc2ncnc(Oc3ccc(C(C)(C)C)cc3)c2Br)cc1 12369555 VPYCEDQGULOSMD-UHFFFAOYSA-N 455.396 7.419 0 30 JKAC CCOC(=O)c1c(NC(C)(C)C)oc(N(C(=O)Cc2ccccc2)C(C)(C)C)c1C(=O)OCC 39126735 XIXNRGGTEQONGK-UHFFFAOYSA-N 472.582 5.218 0 30 JKAC Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(OC(=O)c2c(-c3ccccc3)noc2C)cc1 1034038 JOSSTTIPLUENEB-UHFFFAOYSA-N 479.492 6.085 0 30 JKAC FC(F)(F)c1cccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 20223996 JFIHMPXZUJYQHN-UHFFFAOYSA-N 468.854 5.292 0 30 JKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N1CCCN2C(=O)c3ccccc3[C@@H]12 1048109 CAMWOHVRWGJSCA-HXUWFJFHSA-N 457.317 5.349 0 30 JKAC FC(F)(F)c1cc(-c2nsc(Oc3cc(Cl)cc(Cl)c3)n2)cc(C(F)(F)F)c1 3127694 OAJVIEFLBBKHOO-UHFFFAOYSA-N 459.198 7.342 0 30 JKAC O=C(COc1ccc(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)cc1)Nc1ccccc1 8647929 LXEYDYMXLAWGRW-MUUNZHRXSA-N 464.590 7.062 0 30 JKAC CCCCCc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20421511 ZYUPBKIVQWTGDU-UHFFFAOYSA-N 462.659 5.515 0 30 JKAC CC(C)(C)C1=NN(c2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1Sc1ccccn1 35376713 VGVIQKXEINXRRY-UHFFFAOYSA-N 458.543 5.973 0 30 JKAC O=S(=O)(Nc1ccccc1Oc1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1 2161646 GSXBUHMSUDFTLY-UHFFFAOYSA-N 463.169 6.893 0 30 JKAC CC(C)(C)c1ccc(-c2nc(OS(=O)(=O)c3ccc(Cl)cc3)nn2-c2ccccc2)cc1 12368734 MNAQTXWGPWWEGO-UHFFFAOYSA-N 467.978 5.653 0 30 JKAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C[C@@H](CC(=O)O)c2ccccc2)cc1 13465382 UMUXAMJXLBOQNN-KRWDZBQOSA-N 473.447 6.093 0 30 JKAC O=C1c2ccc(O)cc2O[C@H](c2ccc3c(c2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)[C@H]1O 255979359 IQGRDPANFXVLLT-AMSOURPBSA-N 466.489 5.323 0 30 JKAC O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1 8629407 MFULJCMNLNZEFB-UHFFFAOYSA-N 473.398 7.149 0 30 JKAC C[n+]1cn(C[C@H]2[C@H]3c4ccccc4[C@H](c4ccccc43)[C@H]2Cn2c[n+](C)c3ccccc32)c2ccccc21 2265359999 DHGTYZQARGDSGT-MEJBZONZSA-N 496.658 5.469 0 30 JKAC COC(=O)c1sccc1Oc1ccc(Cl)cc1NC(=S)Nc1ccc(Cl)c(Cl)c1 1027538 NFAMHOASLRMERF-UHFFFAOYSA-N 487.817 7.096 0 30 JKAC CCCCC[C@@H](CC)O[Sn](OC(C)C)(OC(C)C)O[C@H](CC)CCCCC 504285259 PGCMGLRZGNUYHS-YRLJREEISA-N 495.333 7.023 0 30 JKAC CC(C)(C)[Si](C)(C)O[C@@H](CC(=O)c1ccccc1I)C1CCCCC1 222994568 GPAUYVLLDNZQIG-FQEVSTJZSA-N 472.483 6.835 0 30 JKAC COCCCNc1ccc(N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12 256115830 MMJKUMWJCYGICY-UHFFFAOYSA-N 488.298 6.283 0 30 JKAC Cc1ccc(S(=O)(=O)NN=C(c2ccc(Cl)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 254813317 ZCBZKOZIQOLCLV-UHFFFAOYSA-N 488.318 5.447 0 30 JKAC Cn1nc(-c2ccc(-c3ccnc(SCC(=O)Nc4ccccc4)n3)s2)cc1C(F)(F)F 1038691 PMQPQMRVLFDUJL-UHFFFAOYSA-N 475.521 5.355 0 30 JKAC Cc1ccccc1NC(=S)NC(=O)[C@@H](CC(C)C)n1c(-c2ccccc2)nc2ccccc2c1=O 33866484 HZBCSJCCLLDNBN-XMMPIXPASA-N 484.625 5.472 0 30 JKAC C[C@@H]1[C@H](CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 257551195 UBLKZBSRTSLNTC-WZQLULPISA-N 472.710 6.062 0 30 JKAC biogenic CC(C)(C)SCCNc1nc(NCCSC(C)(C)C)nc(Sc2ccc(Cl)cc2)n1 3118300 SOMVWDPULACYIX-UHFFFAOYSA-N 486.176 6.563 0 30 JKAC COC1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C 39440217 JXZSXALMGKARFB-UHFFFAOYSA-N 479.688 7.571 0 30 JKAC CCOC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1cc(Cl)cc(Cl)c1 100397849 SIYBGVBQHARFNA-GOSISDBHSA-N 481.763 5.476 0 30 JKAC COc1c(Br)csc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1 3125906 DQKPYACKBQWFBV-UHFFFAOYSA-N 473.192 6.274 0 30 JKAC C/C(=C/[C@@H](Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)O 1774020900 ZDEOQHQVRPHFGC-PUNYLYHSSA-N 471.597 6.733 0 30 JKAC Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)c2c1CCC2 1043365 ADKGJIMSJVCHDE-UHFFFAOYSA-N 455.583 5.618 0 30 JKAC Cc1onc(-c2ccccc2)c1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1 8618311 IPDSEZIOMLCFNG-UHFFFAOYSA-N 469.393 7.038 0 30 JKAC COc1ccc(/C=C/c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)c(Cl)c1OC 12369477 BQIKAWIWTMNATG-GQCTYLIASA-N 478.776 6.615 0 30 JKAC O=C(CCCCCCCCCCCCCCCCCc1ccccc1)OCCOc1ccccc1 31361808 FZJGVNUYIJBUJK-UHFFFAOYSA-N 480.733 9.093 0 30 JKAC Cc1cc(S(=O)(=O)Cc2nc(COc3c(Cl)cccc3Cl)no2)c(C)cc1Cl 1047726 ALIISLUXXSVFAX-UHFFFAOYSA-N 461.754 5.200 0 30 JKAC CCCO[C@@H]1[C@@H](O)[C@@H](OCC)O[C@@H]1[C@H](COCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1 4212590 UOYOWSGCMGEQHC-ZLFMQQKDSA-N 499.431 5.013 0 30 JKAC in-man C[C@@H](CN1CCN(Cc2ccccc2)CC1)N(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1 20432304 JRVKSHNFZRPZNR-DEOSSOPVSA-N 470.661 5.232 0 30 JKAC FC(F)(F)c1cnc(-c2ccc(C=NOCc3c(Cl)cccc3Cl)cc2)c(Cl)c1 254381405 QWSFEMGZGKLTRO-UHFFFAOYSA-N 459.682 7.278 0 30 JKAC CC(C)(C)C1=C[C@](Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(C(C)(C)C)C(=O)[C@]2(C(C)(C)C)C[C@H]12 263589904 TVCORKNXWOISJU-OCVOMCNHSA-N 494.804 9.170 0 30 JKAC O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1 1029970 VZDPIKMVLUODED-UHFFFAOYSA-N 493.235 5.109 0 30 JKAC O=C(CNC1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl 63598659 YWAGSEBYLLIFLM-UHFFFAOYSA-N 496.438 5.417 0 30 JKAC COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 138172213 URHQNWRPERDLCK-XVDSHWFOSA-N 484.721 6.501 0 30 JKAC Cc1ccc(NC(=S)NC(=O)[C@H](C(C)C)n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 33866476 LOKUBIADRBRURB-QHCPKHFHSA-N 470.598 5.082 0 30 JKAC O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1 2090611708 VKQBTIMLSDGNLG-HSZRJFAPSA-N 459.456 5.122 0 30 JKAC CC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)NC(=O)c3ccccc3Cl)o2)cc1 2163056 NOWQUMSZMVBFQT-UHFFFAOYSA-N 474.948 6.316 0 30 JKAC O=C(O)CSCC(=O)Nc1ccccc1Sc1ncnc2cc(-c3ccccc3)sc12 8618245 NLGPJHKLZXDWMM-UHFFFAOYSA-N 467.597 5.266 0 30 JKAC COc1cc(O)c2c(c1)CCc1cc(O)c(-c3c(OC)cc(O)c4c3CCc3cc(O)ccc3-4)cc1-2 14653780 BVWKDZRPXWXQGK-UHFFFAOYSA-N 482.532 5.724 0 30 JKAC biogenic Cc1onc(-c2ccccc2)c1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1 1047020 TYLDLUFHZXYMHV-UHFFFAOYSA-N 478.517 5.907 0 30 JKAC Cc1cccc(Cl)c1Oc1nc(NCCSC(C)(C)C)nc(Oc2c(C)cccc2Cl)n1 2162761 CPJWODFAYQQKEK-UHFFFAOYSA-N 493.460 7.323 0 30 JKAC COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CCC[C@H](C(=O)O)C3)c2CC[C@@H]1C 1857524088 ABNLUJMIBRFYRV-IHPCNDPISA-N 461.562 5.351 0 30 JKAC Cc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc(-c3ccccn3)s2)c2c1CCC2 1030320 QSCHQIFGPWNBKN-UHFFFAOYSA-N 463.584 5.595 0 30 JKAC CC(C)(C)c1cc(C(=O)Nc2nnc(C3CC3)s2)n(Cc2ccc(Cl)cc2Cl)n1 1033920 GFUPVPJKPBHMIK-UHFFFAOYSA-N 450.395 5.517 0 30 JKAC Cc1nc(-c2cccs2)sc1-c1ccnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1 1047605 DHCBFHUPPQNCPM-UHFFFAOYSA-N 466.657 6.491 0 30 JKAC Cc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc12 2148427 GIZFOTFCEHECON-UHFFFAOYSA-N 492.446 5.618 0 30 JKAC COc1ccc(C(=NOC(=O)c2ccc(Cl)c(Cl)c2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254835231 CEHTXRPGMGOWEF-UXHICEINSA-N 474.771 7.020 0 30 JKAC O=C(CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 1040071 REHPNLHWIHRRDM-UHFFFAOYSA-N 486.899 5.172 0 30 JKAC Cn1ccnc1Sc1cnc(SCC(=O)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 1047945 VWECRWDWSRRLQW-UHFFFAOYSA-N 487.437 6.310 0 30 JKAC C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br 3821131 BGJMKHPWCFXMOW-UHFFFAOYSA-N 450.377 5.193 0 30 JKAC in-man CCOC(=O)[C@H](c1ccccc1)[C@H](Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1 8629755 HPFTYDULMIGYHR-NHCUHLMSSA-N 482.424 6.619 0 30 JKAC CCCCOc1cc(C(F)(F)F)nc2ccc(CS(=O)(=O)c3nc4ccccc4s3)cc12 36049459 XJHOWVWFQDBAIQ-UHFFFAOYSA-N 480.533 6.016 0 30 JKAC O=C(CSc1ccc(Cl)cc1)Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1 1037554 UTHPPAAXISLRGJ-UHFFFAOYSA-N 458.413 5.619 0 30 JKAC FC(F)(F)c1cc(Oc2ccc(Cl)cc2)ncc1-c1nnc(-c2cccc(Cl)c2)o1 8647709 QWTCGYRRWSTVCX-UHFFFAOYSA-N 452.219 6.917 0 30 JKAC COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(C(=O)c1sc3ccccc3c1Cl)CC2 2160900 NBVJCJYMDVKJFU-XMMPIXPASA-N 498.431 7.013 0 30 JKAC Nc1ccccc1S[C@@H]1CC(=O)N(c2ccccc2Oc2ccc(Cl)cc2Cl)C1=O 100394703 VLCTYSRCOAENMW-HXUWFJFHSA-N 459.354 5.792 0 30 JKAC CCN(CCN1C(=O)c2ccccc2C1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(C)c1 111417128 IDFURFDINRJNOG-BYYHNAKLSA-N 491.935 6.095 0 30 JKAC O=C(ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl 254739096 TZXPHVPJWJTWDZ-CYBMUJFWSA-N 452.250 5.680 0 30 JKAC CC(=O)N1N=C(c2c(-c3c(Cl)cccc3Cl)noc2C)O[C@@H]1c1c(Cl)cccc1Cl 2147836 GOQVOGOCQYBQGH-HXUWFJFHSA-N 485.154 6.503 0 30 JKAC O=C(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)c1sc2ccccc2c1Cl 8636605 KQJYKTVTYYLQMJ-UHFFFAOYSA-N 467.337 6.591 0 30 JKAC O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cccc3scc(-c4ccccc4)c23)CC1 8616706 FPONCEJKEMTXQV-UHFFFAOYSA-N 467.421 6.838 0 30 JKAC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O[C@@H]1CCC[C@@H](C)C1)C(=O)O 238790820 GTHLUNAAZNFADC-INRHILKHSA-N 464.731 8.627 0 30 JKAC Fc1cccc(Cl)c1CN1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1 8616728 FRNQFPABWCANHG-UHFFFAOYSA-N 452.986 5.863 0 30 JKAC CN1C2=C3N(C)c4ccccc4N3C[C@@H]3[C@H]4c5ccccc5[C@H](c5ccccc54)[C@H]3CN2c2ccccc21 2265359996 BKVTUQNEPYNSBX-NWDGNEFISA-N 494.642 6.563 0 30 JKAC CC(C)CCCCCCCCCCOP(=O)(O)OCCCCCCCCCCC(C)C 31374668 GMPXNGPHBIHLON-UHFFFAOYSA-N 462.696 9.454 0 30 JKAC CC(=O)O[C@]12C[C@H](O)CC[C@]1(C)[C@@H]1CC[C@@]3(C)[C@@H](CC[C@H]3[C@H](C)CCCC(C)C)[C@@H]1C[C@H]2O 2265351833 UWBYRAAUVXABLU-JHRYVDOESA-N 462.715 6.125 0 30 JKAC O=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccc(Cl)cc1 1032421 ZKQQVMMCONPKSY-UHFFFAOYSA-N 483.924 6.074 0 30 JKAC CC(C)n1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2cc(C(F)(F)F)ccc21 12369692 KZQRDDYDWIFZRR-UHFFFAOYSA-N 462.324 6.674 0 30 JKAC CCCCCCN(CCCCCC)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 31351835 DOVOIHLVRGFQDQ-UHFFFAOYSA-N 471.252 7.601 0 30 JKAC CC(C)c1ccc(OP(=O)(O)O)c(Sc2cc(C(C)C)ccc2OP(=O)(O)O)c1 223466351 YJMMITWKKDFRSQ-UHFFFAOYSA-N 462.397 5.028 0 30 JKAC O=C(ON=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21)c1cccc(C(F)(F)F)c1 254713994 INCVBPGLOQVBDS-UHFFFAOYSA-N 493.268 6.120 0 30 JKAC COc1ccc(CON=C(CSc2ccc(Cl)cc2)c2sc3ncnn3c2C)cc1 254819700 OOIGJZXSIRJPMI-UHFFFAOYSA-N 458.996 5.474 0 30 JKAC O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 3137721 YAPZSPJNFHNGIR-UHFFFAOYSA-N 472.945 5.916 0 30 JKAC CC1(C)C(/C=C/C=C2/N(c3ccccc3)c3ccccc3C2(C)C)=[N+](c2ccccc2)c2ccccc21 39440313 JTHJWTFDVVRZQL-UHFFFAOYSA-N 481.663 8.823 0 30 JKAC Ic1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 205243419 XTAMQCBMPGJSTD-UHFFFAOYSA-N 458.342 7.299 0 30 JKAC COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 12339319 QFTOXAFRMVAYEA-UHFFFAOYSA-N 497.817 6.328 0 30 JKAC O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCCN(c2c(Cl)cncc2Cl)CC1 19834977 BONVIBPPRYPRMN-UHFFFAOYSA-N 471.388 5.712 0 30 JKAC Cc1ccc(-c2cccc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2)cc1C 44322867 HLLWLTYACGWQBF-SSEXGKCCSA-N 491.587 6.505 0 30 JKAC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]43C)[C@H]2C1 248333774 KLHSKTMVSOWVLD-GJGGKTSQSA-N 472.710 6.204 0 30 JKAC biogenic Cc1ccc(-n2cc(-c3cccs3)nc2SCc2n[nH]c(=S)n2Cc2ccccc2)cc1 1036503 HXVGAKJNMITMCO-UHFFFAOYSA-N 475.668 6.504 0 30 JKAC CCOC(=O)C[C@@H]1Sc2ccccc2N=C1SCC(=O)Nc1ccc(Cl)cc1Cl 1039125 IVAIBEHQFHHDAT-KRWDZBQOSA-N 469.415 5.823 0 30 JKAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 20432009 IWVOGAYQIKNEMP-UHFFFAOYSA-N 487.962 5.970 0 30 JKAC